3-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 860718
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: n1c(CN2CCC(C(CC(C)C)O)CC2)cccc1C
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cccc(n1)C)O)C
• InChI: InChI=1S/C17H28N2O/c1-13(2)11-17(20)15-7-9-19(10-8-15)12-16-6-4-5-14(3)18-16/h4-6,13,15,17,20H,7-12H2,1-3H3
• InChIKey: RZXARYCEPJJREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2848731
• LogD (pH = 7.4): 1.9544287
• Log P: 2.3591578
• 摩尔折射率: 83.1478 cm^3
• 极化性: 32.881115 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.88
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5