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

• ChemBase编号: 428434
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H32N4O3/c1-31-20-11-10-19(23(14-20)32-2)15-26-25(30)12-9-18-6-5-13-29(16-18)17-24-27-21-7-3-4-8-22(21)28-24/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15-17H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: LTVBMPZFDKRNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.480427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9095051
• LogD (pH = 7.4): 2.5375638
• Log P: 2.8841658
• 摩尔折射率: 124.5771 cm^3
• 极化性: 49.69793 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.1
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7