N-(2-phenylphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 722262
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCCC1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-23(24-22-11-5-4-10-21(22)20-8-2-1-3-9-20)27-18-16-26(17-19-27)15-14-25-12-6-7-13-25/h1-5,8-11H,6-7,12-19H2,(H,24,28)
• InChIKey: BXBQKRUPWRVCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-phenylphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-biphenyl-2-yl-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16151942
• LogD (pH = 7.4): 1.1114976
• Log P: 3.2435498
• 摩尔折射率: 116.1375 cm^3
• 极化性: 45.52033 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5