1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 643382
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-18-8-6-12-22-21(18)16-23(26(22)2)24(28)25-13-15-27-14-7-11-20(17-27)19-9-4-3-5-10-19/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,25,28)
• InChIKey: XCTOGMGHWQIHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]indole-2-carboxamide
• Synonyms: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4551041
• LogD (pH = 7.4): 3.2269597
• Log P: 4.1712103
• Molar Refractivity: 115.6627 cm^3
• Polarizability: 45.16479 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -5.04
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5