1-[3-(2-methylphenyl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 486770
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-17-7-2-3-10-20(17)18-8-6-9-19(15-18)22(27)26-14-11-24-16-21(26)23(28)25-12-4-5-13-25/h2-3,6-10,15,21,24H,4-5,11-14,16H2,1H3
• InChIKey: SCZQCWAZTIKCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[3-(2-methylphenyl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[(2'-methyl-3-biphenylyl)carbonyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.839092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.060584
• LogD (pH = 7.4): 2.4658625
• Log P: 2.6321032
• 摩尔折射率: 110.8491 cm^3
• 极化性: 43.739307 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3