N-cyclopropyl-4-{[4-(2-methylphenyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 635741
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C22H27N3O/c1-16-4-2-3-5-20(16)18-8-6-17(7-9-18)14-25-13-12-23-21(15-25)22(26)24-19-10-11-19/h2-9,19,21,23H,10-15H2,1H3,(H,24,26)
• InChIKey: GDYCNEKCQADZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[4-(2-methylphenyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[4-(2-methylphenyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[(2'-methyl-4-biphenylyl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.670144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1797782
• LogD (pH = 7.4): 1.900573
• Log P: 3.1115985
• 摩尔折射率: 105.2935 cm^3
• 极化性: 42.48764 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5