N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 612075
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1cc(CC2CCNCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-26(15-21-24-19-7-2-3-8-20(19)25-21)22(27)18-6-4-5-17(14-18)13-16-9-11-23-12-10-16/h2-8,14,16,23H,9-13,15H2,1H3,(H,24,25)
• InChIKey: JMFQNHNVKFCVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.501288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45122978
• LogD (pH = 7.4): 0.12824738
• Log P: 2.7069237
• 摩尔折射率: 107.8019 cm^3
• 极化性: 42.55462 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5