N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 418345
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N3O4/c1-32-20-11-10-19(24(14-20)33-2)15-28-25(30)12-9-18-6-5-13-29(17-18)26(31)22-16-27-23-8-4-3-7-21(22)23/h3-4,7-8,10-11,14,16,18,27H,5-6,9,12-13,15,17H2,1-2H3,(H,28,30)
• InChIKey: NJTUWFXBIDKDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(1H-indol-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9800987
• LogD (pH = 7.4): 2.9800982
• Log P: 2.9800987
• Molar Refractivity: 127.7552 cm^3
• Polarizability: 50.049534 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -6.02
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6