4-(2-ethoxyethyl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 741603
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(c2cc(NC(=O)N3CCN(CC3)CCOCC)ccc2)C(=O)CCC1C
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-3-27-14-13-22-9-11-23(12-10-22)20(26)21-17-5-4-6-18(15-17)24-16(2)7-8-19(24)25/h4-6,15-16H,3,7-14H2,1-2H3,(H,21,26)
• InChIKey: DKAJGWKDIDFPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyethyl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyethyl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-ethoxyethyl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.115548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18176971
• LogD (pH = 7.4): 1.1089567
• Log P: 1.2270693
• 摩尔折射率: 106.5263 cm^3
• 极化性: 40.407978 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6