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

• ChemBase ID: 374914
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2/c28-22(25-16-18-4-3-11-24-15-18)8-7-17-9-12-27(13-10-17)23(29)21-14-19-5-1-2-6-20(19)26-21/h1-6,11,14-15,17,26H,7-10,12-13,16H2,(H,25,28)
• InChIKey: GLKSQRVJHMMDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8472769
• LogD (pH = 7.4): 1.9187981
• Log P: 1.9198163
• Molar Refractivity: 112.6264 cm^3
• Polarizability: 44.121593 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -5.22
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6