N-cyclopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxamide

• ChemBase编号: 657892
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N2C(C(=O)NC3CC3)CNCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-25-15-6-2-13(3-7-15)19(8-9-19)18(24)22-11-10-20-12-16(22)17(23)21-14-4-5-14/h2-3,6-7,14,16,20H,4-5,8-12H2,1H3,(H,21,23)
• InChIKey: LFZAVDVRNUJPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80746144
• LogD (pH = 7.4): 0.5986552
• Log P: 0.76531625
• 摩尔折射率: 93.2331 cm^3
• 极化性: 36.70925 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5