N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 637846
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C28H30N4O/c1-31-26-12-6-5-11-25(26)30-27(31)20-32-17-7-8-21(19-32)18-29-28(33)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-6,9-16,21H,7-8,17-20H2,1H3,(H,29,33)
• InChIKey: UUVPUUOUUMAFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5450642
• LogD (pH = 7.4): 4.178692
• Log P: 4.531325
• 摩尔折射率: 133.0864 cm^3
• 极化性: 53.59274 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6