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886362-25-0 molecular structure
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tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate

ChemBase ID: 800848
Molecular Formular: C20H29N3O2
Molecular Mass: 343.46316
Monoisotopic Mass: 343.22597718
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)C1CCN(CC1)CCc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCN(CC1)CCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C20H29N3O2/c1-20(2,3)25-19(24)22-16-9-12-23(13-10-16)11-8-15-14-21-18-7-5-4-6-17(15)18/h4-7,14,16,21H,8-13H2,1-3H3,(H,22,24)
InChIKey:
GFWPPKOSTVGLQY-UHFFFAOYSA-N

Cite this record

CBID:800848 http://www.chembase.cn/molecule-800848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate
IUPAC Traditional name
tert-butyl N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}carbamate
Synonyms
{1-[2-(1H-Indol-3-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CAS Number
886362-25-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16912 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16912 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.25512  H Acceptors
H Donor LogD (pH = 5.5) -0.14392623 
LogD (pH = 7.4) 1.4920238  Log P 3.005341 
Molar Refractivity 100.697 cm3 Polarizability 40.26698 Å3
Polar Surface Area 57.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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