2-[(methylcarbamoyl)methyl]-3-oxo-N-(4-pentylphenyl)piperazine-1-carboxamide

• ChemBase编号: 658426
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCCC)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CCCCCc1ccc(cc1)NC(=O)N1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C19H28N4O3/c1-3-4-5-6-14-7-9-15(10-8-14)22-19(26)23-12-11-21-18(25)16(23)13-17(24)20-2/h7-10,16H,3-6,11-13H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: AYWAMSRQDDWCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-(4-pentylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-(4-pentylphenyl)piperazine-1-carboxamide
• 别名: 2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(4-pentylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.449305
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6833364
• LogD (pH = 7.4): 1.683336
• Log P: 1.6833364
• 摩尔折射率: 100.919 cm^3
• 极化性: 38.23134 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7