N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 689871
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-31-22-10-9-18(25)14-20(22)27-23(29)11-8-16-5-4-12-28(15-16)24(30)21-13-17-6-2-3-7-19(17)26-21/h2-3,6-7,9-10,13-14,16,26H,4-5,8,11-12,15H2,1H3,(H,27,29)
• InChIKey: MPQVXGRTOIOKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-indol-2-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.014883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.954911
• LogD (pH = 7.4): 3.9549015
• Log P: 3.9549112
• Molar Refractivity: 122.9201 cm^3
• Polarizability: 47.54083 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: 3.58
• LOG S: -6.87
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5