3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 701817
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-12-11-13(2)19-17(23)16(12)18(24)21-9-7-20(8-10-21)14-5-3-4-6-15(14)22/h11,14-15,22H,3-10H2,1-2H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: XKCSHLITVDIKEG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({4-[(1S*,2S*)-2-hydroxycyclohexyl]-1-piperazinyl}carbonyl)-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.034081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0302947
• LogD (pH = 7.4): -0.296181
• Log P: 0.261435
• 摩尔折射率: 94.2621 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.12
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2