5-chloro-3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 405430
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-11-16(18(24)21-12(2)17(11)20)19(25)22-8-6-13(7-9-22)14-4-3-5-15(23)10-14/h3-5,10,13,23H,6-9H2,1-2H3,(H,21,24)
• InChIKey: MEFXYRUFFHLYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.248855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1660945
• LogD (pH = 7.4): 2.160328
• Log P: 2.1661687
• 摩尔折射率: 99.319 cm^3
• 极化性: 37.203926 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.7
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2