N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 668909
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)Nc1cc(C(=O)NCC)ccc1C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)CCN1CCCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-3-22-20(27)18-7-6-17(2)19(16-18)23-21(28)26-14-12-25(13-15-26)11-10-24-8-4-5-9-24/h6-7,16H,3-5,8-15H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: WWWWRRKMKYDYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-{5-[(ethylamino)carbonyl]-2-methylphenyl}-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8642969
• LogD (pH = 7.4): -0.59120244
• Log P: 1.5408701
• 摩尔折射率: 114.7662 cm^3
• 极化性: 42.793205 Å^3
• 极化表面积: 67.92 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 6