N-[3-(2-methylphenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 609812
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CNCC1)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-17-5-2-3-8-21(17)18-6-4-7-19(15-18)24-22(27)26-13-11-25(12-14-26)20-9-10-23-16-20/h2-8,15,20,23H,9-14,16H2,1H3,(H,24,27)
• InChIKey: YMYFWWSYRZUFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylphenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methylphenyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(2'-methylbiphenyl-3-yl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.265952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36456466
• LogD (pH = 7.4): -0.086084545
• Log P: 2.9163275
• 摩尔折射率: 110.9096 cm^3
• 极化性: 43.59044 Å^3
• 极化表面积: 47.61 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: 2.53
• LOG S: -4.02
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3