5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 723083
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)cn(c(=O)cc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H19ClN2O3/c1-20-12-13(2-7-16(20)22)17(23)21-10-8-18(24,9-11-21)14-3-5-15(19)6-4-14/h2-7,12,24H,8-11H2,1H3
• InChIKey: ZTBMJPGNUIIJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.963124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.886346
• LogD (pH = 7.4): 0.8863473
• Log P: 0.8863475
• 摩尔折射率: 93.5881 cm^3
• 极化性: 35.410324 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.4
• LOG S: -2.07
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2