N-cyclopropyl-4-[(3,4-dimethylphenyl)methyl]piperazine-2-carboxamide

• ChemBase编号: 583742
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(c(c1)C)C)NC1CC1
• InChI: InChI=1S/C17H25N3O/c1-12-3-4-14(9-13(12)2)10-20-8-7-18-16(11-20)17(21)19-15-5-6-15/h3-4,9,15-16,18H,5-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: BUFULMBHTROTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(3,4-dimethylphenyl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(3,4-dimethylphenyl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(3,4-dimethylbenzyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.548651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93479
• LogD (pH = 7.4): 0.7911596
• Log P: 1.9777946
• 摩尔折射率: 85.1985 cm^3
• 极化性: 33.23833 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4