(1R,2S)-2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 327399
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-21-18(25)15-7-2-3-8-16(15)19(26)22-9-10-23(17(24)12-22)14-6-4-5-13(20)11-14/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: QYDUZQOKFUTBRI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3789146
• LogD (pH = 7.4): 1.378915
• Log P: 1.378915
• 摩尔折射率: 98.7339 cm^3
• 极化性: 38.342415 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3