1-(3-hydroxypropyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 778054
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(CCCO)CCC2)ccc1
• Canonical SMILES: OCCCN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O2/c27-13-5-12-26-11-4-8-19(16-26)23(28)24-20-9-3-7-17(14-20)22-15-18-6-1-2-10-21(18)25-22/h1-3,6-7,9-10,14-15,19,25,27H,4-5,8,11-13,16H2,(H,24,28)
• InChIKey: BSWDEPYGRSTTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-hydroxypropyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-hydroxypropyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758664
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.38699436
• LogD (pH = 7.4): 1.1207209
• Log P: 2.8893356
• Molar Refractivity: 113.7512 cm^3
• Polarizability: 45.741394 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.09
• LOG S: -3.74
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6