3-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 403159
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-27-21-7-3-2-6-20(21)15-22(27)24(30)28-13-10-18(11-14-28)8-9-23(29)26-17-19-5-4-12-25-16-19/h2-7,12,15-16,18H,8-11,13-14,17H2,1H3,(H,26,29)
• InChIKey: DYXBVCDRUJCLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.070953
• LogD (pH = 7.4): 2.1424787
• Log P: 2.1434925
• Molar Refractivity: 117.5231 cm^3
• Polarizability: 45.883595 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -5.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6