3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 503471
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O3/c1-30-18-8-9-21(22(15-18)31-2)27-24(29)10-7-17-11-13-28(14-12-17)16-23-25-19-5-3-4-6-20(19)26-23/h3-6,8-9,15,17H,7,10-14,16H2,1-2H3,(H,25,26)(H,27,29)
• InChIKey: BGNWJVWTIXXLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.460602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9280782
• LogD (pH = 7.4): 2.6277175
• Log P: 3.0993073
• Molar Refractivity: 121.5999 cm^3
• Polarizability: 47.846302 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6