N-[4-chloro-3-(methylcarbamoyl)phenyl]-4-cyclopentyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 785753
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(C(=O)NC)c(cc1)Cl
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)NC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H23ClN4O3/c1-20-17(25)14-10-12(6-7-15(14)19)21-18(26)22-8-9-23(16(24)11-22)13-4-2-3-5-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: CWGDLZSBRKOQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(methylcarbamoyl)phenyl]-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[4-chloro-3-(methylcarbamoyl)phenyl]-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• 别名: N-{4-chloro-3-[(methylamino)carbonyl]phenyl}-4-cyclopentyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.808249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3046935
• LogD (pH = 7.4): 1.304692
• Log P: 1.3046936
• 摩尔折射率: 100.3154 cm^3
• 极化性: 37.471645 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3