N-cyclopropyl-1-(2,2-diphenylacetyl)piperazine-2-carboxamide

• ChemBase编号: 602271
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C(c1ccccc1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H25N3O2/c26-21(24-18-11-12-18)19-15-23-13-14-25(19)22(27)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,23H,11-15H2,(H,24,26)
• InChIKey: NEZCAOORHSGSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2,2-diphenylacetyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2,2-diphenylacetyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(diphenylacetyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.398427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3917266
• LogD (pH = 7.4): 1.7978425
• Log P: 1.964503
• 摩尔折射率: 104.1661 cm^3
• 极化性: 40.821304 Å^3
• 极化表面积: 61.44 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: 2.38
• LOG S: -3.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5