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1-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

ChemBase ID: 322597
Molecular Formular: C23H24N2O2
Molecular Mass: 360.44886
Monoisotopic Mass: 360.18377802
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1ncc2c(c1)cccc2
Canonical SMILES:
OC(C1CCN(CC1)C(=O)c1ncc2c(c1)cccc2)Cc1ccccc1
InChI:
InChI=1S/C23H24N2O2/c26-22(14-17-6-2-1-3-7-17)18-10-12-25(13-11-18)23(27)21-15-19-8-4-5-9-20(19)16-24-21/h1-9,15-16,18,22,26H,10-14H2
InChIKey:
YAWOLZANRMFDMM-UHFFFAOYSA-N

Cite this record

CBID:322597 http://www.chembase.cn/molecule-322597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
IUPAC Traditional name
1-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-2-phenylethanol
Synonyms
1-[1-(3-isoquinolinylcarbonyl)-4-piperidinyl]-2-phenylethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.834474  H Acceptors
H Donor LogD (pH = 5.5) 3.2804344 
LogD (pH = 7.4) 3.2804544  Log P 3.2804546 
Molar Refractivity 106.4312 cm3 Polarizability 42.10795 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.51  LOG S -3.97 
Polar Surface Area 53.43 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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