[1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 488136
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H22N2O2S/c1-12-10-15(11-13(2)19-12)18(22)20-7-5-14(6-8-20)17(21)16-4-3-9-23-16/h3-4,9-11,14,17,21H,5-8H2,1-2H3
• InChIKey: VKXDFNHESJVDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(2,6-dimethylpyridine-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-(2,6-dimethylisonicotinoyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.718843
• LogD (pH = 7.4): 1.7910824
• Log P: 1.792088
• 摩尔折射率: 91.6709 cm^3
• 极化性: 34.987297 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3