1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 617039
• 分子式: C18H20Cl2N2O2
• 平均质量: 367.2696
• 单一同位素质量: 366.09018325
• SMILES: c1(c(c(cc(c1)Cl)Cl)O)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C18H20Cl2N2O2/c1-12-2-3-16(21-10-12)18(24)4-6-22(7-5-18)11-13-8-14(19)9-15(20)17(13)23/h2-3,8-10,23-24H,4-7,11H2,1H3
• InChIKey: QLBQQHHHLCIZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3,5-dichloro-2-hydroxybenzyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 6.2552676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6174325
• LogD (pH = 7.4): 2.322207
• Log P: 2.3365304
• 摩尔折射率: 96.93 cm^3
• 极化性: 37.621475 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -1.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3