3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 332828
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H33N3O3/c1-18-19(2)29-26-23(18)10-5-11-24(26)27(32)30-14-6-8-20(17-30)12-13-25(31)28-16-21-7-4-9-22(15-21)33-3/h4-5,7,9-11,15,20,29H,6,8,12-14,16-17H2,1-3H3,(H,28,31)
• InChIKey: DOLIUMZDJLISOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-{1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8507526
• LogD (pH = 7.4): 3.8507528
• Log P: 3.8507528
• Molar Refractivity: 131.4829 cm^3
• Polarizability: 51.06452 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.74
• LOG S: -7.09
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6