3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 732230
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C23H26N4O2/c28-22(26-16-18-2-1-10-24-15-18)6-3-17-8-12-27(13-9-17)23(29)20-5-4-19-7-11-25-21(19)14-20/h1-2,4-5,7,10-11,14-15,17,25H,3,6,8-9,12-13,16H2,(H,26,28)
• InChIKey: ROFWSHWHKWYQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(1H-indol-6-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9272758
• LogD (pH = 7.4): 1.9988014
• Log P: 1.9998152
• Molar Refractivity: 112.7489 cm^3
• Polarizability: 44.116806 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: 1.37
• LOG S: -5.14
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6