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

• ChemBase编号: 786708
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)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(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H26ClN3O3/c1-11-15(17(24)20-12(2)16(11)19)18(25)22-9-7-21(8-10-22)13-5-3-4-6-14(13)23/h13-14,23H,3-10H2,1-2H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: OATIXKWIJFVNPM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}carbonyl)-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.678007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5214767
• LogD (pH = 7.4): 0.21071556
• Log P: 0.6693111
• 摩尔折射率: 98.9783 cm^3
• 极化性: 37.65677 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: 0.4
• LOG S: -2.22
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2