4-[(2-phenylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 774018
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(C(=O)NCc2ncccc2)NCCN(C1)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccccc1c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C24H26N4O/c29-24(27-16-21-11-6-7-13-25-21)23-18-28(15-14-26-23)17-20-10-4-5-12-22(20)19-8-2-1-3-9-19/h1-13,23,26H,14-18H2,(H,27,29)
• InChIKey: ANKWJVYIWBBKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-phenylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(2-phenylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(2-biphenylylmethyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.772399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47216764
• LogD (pH = 7.4): 1.136707
• Log P: 2.7208853
• 摩尔折射率: 114.9746 cm^3
• 极化性: 46.468037 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6