N-(2-methoxy-6-methylphenyl)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 755930
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)Nc2c(OC)cccc2C)CCC1
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCCC(C1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-15-8-6-12-19(28-3)20(15)24-22(27)26-13-7-9-16(14-26)21-23-17-10-4-5-11-18(17)25(21)2/h4-6,8,10-12,16H,7,9,13-14H2,1-3H3,(H,24,27)
• InChIKey: QKTUIOYKZULNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-3-(1-methyl-1,3-benzodiazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-3-(1-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.98474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5868804
• LogD (pH = 7.4): 3.7367842
• Log P: 3.7391214
• 摩尔折射率: 110.7856 cm^3
• 极化性: 42.940742 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.01
• 极化表面积: 59.39 Å^2