3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 865381
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H27N3O3/c1-30-21-4-2-3-20(16-21)26-23(28)8-5-17-10-13-27(14-11-17)24(29)19-6-7-22-18(15-19)9-12-25-22/h2-4,6-7,9,12,15-17,25H,5,8,10-11,13-14H2,1H3,(H,26,28)
• InChIKey: VVWUWNARYJGZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7819605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3529115
• LogD (pH = 7.4): 3.3529115
• Log P: 3.3529117
• Molar Refractivity: 118.3148 cm^3
• Polarizability: 45.679417 Å^3
• Polar Surface Area: 74.43 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: 3.16
• LOG S: -6.02
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5