N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 652774
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c([nH]1)cc(cc2)C)CN(C(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C22H26N4O/c1-15-5-10-19-20(12-15)25-21(24-19)14-26(2)22(27)17-8-6-16(7-9-17)18-4-3-11-23-13-18/h5-10,12,18,23H,3-4,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: DIJBVSGNDOXUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.690767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3532541
• LogD (pH = 7.4): 0.5425723
• Log P: 2.9397287
• 摩尔折射率: 108.1651 cm^3
• 极化性: 42.471478 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4