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3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

ChemBase ID: 340073
Molecular Formular: C18H22ClN3O
Molecular Mass: 331.83978
Monoisotopic Mass: 331.14514002
SMILES and InChIs

SMILES:
c1([nH]c2c(c1Cl)cccc2)C(=O)N1CC(N2C(C)CCCC2)C1
Canonical SMILES:
CC1CCCCN1C1CN(C1)C(=O)c1[nH]c2c(c1Cl)cccc2
InChI:
InChI=1S/C18H22ClN3O/c1-12-6-4-5-9-22(12)13-10-21(11-13)18(23)17-16(19)14-7-2-3-8-15(14)20-17/h2-3,7-8,12-13,20H,4-6,9-11H2,1H3
InChIKey:
ZGGVCUVGVIDVKO-UHFFFAOYSA-N

Cite this record

CBID:340073 http://www.chembase.cn/molecule-340073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
IUPAC Traditional name
3-chloro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
Synonyms
3-chloro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13821429 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.27694  H Acceptors
H Donor LogD (pH = 5.5) 0.8314507 
LogD (pH = 7.4) 2.5521083  Log P 3.067874 
Molar Refractivity 92.9797 cm3 Polarizability 36.9139 Å3
Polar Surface Area 39.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.43  LOG S -3.69 
Polar Surface Area 39.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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