(1R,2S)-N-methyl-2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 671748
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O3/c1-14-7-9-15(10-8-14)23-12-11-22(13-18(23)24)20(26)17-6-4-3-5-16(17)19(25)21-2/h7-10,16-17H,3-6,11-13H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: WBEKYSIPFODZGK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2882913
• LogD (pH = 7.4): 1.2882917
• Log P: 1.2882917
• 摩尔折射率: 98.9703 cm^3
• 极化性: 38.200985 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: 1.07
• LOG S: -2.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3