N-[3-(3-chlorophenyl)phenyl]-4-[(methylcarbamoyl)methyl]piperazine-1-carboxamide

• ChemBase编号: 522994
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: C(=O)(N1CCN(CC(=O)NC)CC1)Nc1cc(c2cc(Cl)ccc2)ccc1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-22-19(26)14-24-8-10-25(11-9-24)20(27)23-18-7-3-5-16(13-18)15-4-2-6-17(21)12-15/h2-7,12-13H,8-11,14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: IAQHMOLESYVZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-4-[(methylcarbamoyl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-4-[(methylcarbamoyl)methyl]piperazine-1-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.261266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9635116
• LogD (pH = 7.4): 2.311024
• Log P: 2.3178692
• 摩尔折射率: 108.1857 cm^3
• 极化性: 42.201927 Å^3
• 极化表面积: 64.68 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: 2.84
• LOG S: -4.45
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4