N-[2-(4-chlorophenyl)ethyl]-2-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}acetamide

• ChemBase编号: 496579
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-19-15(23)10-14-17(25)21-8-9-22(14)11-16(24)20-7-6-12-2-4-13(18)5-3-12/h2-5,14H,6-11H2,1H3,(H,19,23)(H,20,24)(H,21,25)
• InChIKey: LBGWLUNYARCPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}acetamide
• 别名: 2-[1-(2-{[2-(4-chlorophenyl)ethyl]amino}-2-oxoethyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.935903
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40698892
• LogD (pH = 7.4): -0.23378052
• Log P: -0.23105717
• 摩尔折射率: 95.0467 cm^3
• 极化性: 36.93256 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7