[3-(3-methylbut-2-en-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 845896
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(n1)C)CC=C(C)C
• InChI: InChI=1S/C18H28N2O/c1-15(2)8-10-18(14-21)9-5-11-20(13-18)12-17-7-4-6-16(3)19-17/h4,6-8,21H,5,9-14H2,1-3H3
• InChIKey: WLTYXDBTRSUIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(3-methylbut-2-en-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19472694
• LogD (pH = 7.4): 1.9167305
• Log P: 2.4375265
• 摩尔折射率: 88.5011 cm^3
• 极化性: 34.48986 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: 2.81
• LOG S: -1.4
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5