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

• ChemBase编号: 563726
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O4/c1-21-19(25)16-8-3-4-9-17(16)20(26)22-10-11-23(18(24)13-22)14-6-5-7-15(12-14)27-2/h5-7,12,16-17H,3-4,8-11,13H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: ZAKRYXQUZNBNNA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6171987
• LogD (pH = 7.4): 0.61719906
• Log P: 0.61719906
• 摩尔折射率: 100.3923 cm^3
• 极化性: 38.975075 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4