3-ethyl-2-[3-(pyridin-3-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 721585
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O/c1-2-18-19-9-3-4-10-20(19)24-21(18)22(26)25-12-6-8-17(15-25)13-16-7-5-11-23-14-16/h3-5,7,9-11,14,17,24H,2,6,8,12-13,15H2,1H3
• InChIKey: BDAGVGAPZGXXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(pyridin-3-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-ethyl-2-[3-(pyridin-3-ylmethyl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3-ethyl-2-{[3-(pyridin-3-ylmethyl)piperidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7319257
• LogD (pH = 7.4): 3.8227048
• Log P: 3.8240306
• Molar Refractivity: 104.6887 cm^3
• Polarizability: 41.030025 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -3.56
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4