[3-ethyl-1-(6-ethyl-5-methylpyridin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 679953
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: n1c(N2CC(CO)(CCC2)CC)ccc(c1CC)C
• Canonical SMILES: CCc1nc(ccc1C)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C16H26N2O/c1-4-14-13(3)7-8-15(17-14)18-10-6-9-16(5-2,11-18)12-19/h7-8,19H,4-6,9-12H2,1-3H3
• InChIKey: GKFJNIGOUZIDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-(6-ethyl-5-methylpyridin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-ethyl-1-(6-ethyl-5-methylpyridin-2-yl)piperidin-3-yl]methanol
• 别名: [3-ethyl-1-(6-ethyl-5-methylpyridin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9373757
• LogD (pH = 7.4): 3.2721295
• Log P: 3.5605395
• 摩尔折射率: 80.2902 cm^3
• 极化性: 30.56549 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.9
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4