N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 701221
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-24-12-4-5-15(13-24)20(25)21-16-10-8-14(9-11-16)19-22-17-6-2-3-7-18(17)23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NKFXMKKDESNJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-methylpiperidine-3-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.52096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19540551
• LogD (pH = 7.4): 1.538086
• Log P: 3.1645179
• 摩尔折射率: 110.5054 cm^3
• 极化性: 39.850006 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3