N-(3,5-dimethoxyphenyl)-3-[1-(1H-indole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 452750
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2c[nH]c3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-31-19-12-18(13-20(14-19)32-2)27-24(29)10-9-17-6-5-11-28(16-17)25(30)22-15-26-23-8-4-3-7-21(22)23/h3-4,7-8,12-15,17,26H,5-6,9-11,16H2,1-2H3,(H,27,29)
• InChIKey: NONQNPRVBRGTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.273194
• LogD (pH = 7.4): 3.2731934
• Log P: 3.273194
• Molar Refractivity: 124.701 cm^3
• Polarizability: 48.19891 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -6.61
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5