4-(5-chloro-2-methylphenyl)-N-(1-methyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 442278
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: C(=O)(N1CCN(c2cc(ccc2C)Cl)CC1)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)cn2)C
• InChI: InChI=1S/C20H22ClN5O/c1-14-3-4-15(21)11-18(14)25-7-9-26(10-8-25)20(27)23-16-5-6-17-19(12-16)24(2)13-22-17/h3-6,11-13H,7-10H2,1-2H3,(H,23,27)
• InChIKey: VFWCPXHXAMQSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-N-(1-methyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-N-(3-methyl-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(5-chloro-2-methylphenyl)-N-(1-methyl-1H-benzimidazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3643107
• LogD (pH = 7.4): 3.6833417
• Log P: 3.690403
• 摩尔折射率: 109.5929 cm^3
• 极化性: 41.571075 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2