N-cyclopropyl-4-(2,2-diphenylethyl)piperazine-2-carboxamide

• ChemBase编号: 556421
• 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)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)CC(c1ccccc1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H27N3O/c26-22(24-19-11-12-19)21-16-25(14-13-23-21)15-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,23H,11-16H2,(H,24,26)
• InChIKey: NSONFZQDMYYWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(2,2-diphenylethyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(2,2-diphenylethyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(2,2-diphenylethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.541063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59553075
• LogD (pH = 7.4): 0.8005865
• Log P: 2.7383897
• 摩尔折射率: 104.4377 cm^3
• 极化性: 41.092686 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.84
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6