{1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 499493
• 分子式: C19H33NO3
• 平均质量: 323.47022
• 单一同位素质量: 323.24604392
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1CCC(CC1)C(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C19H33NO3/c1-15(2)8-10-19(14-22)9-3-11-20(13-19)18(23)17-6-4-16(12-21)5-7-17/h8,16-17,21-22H,3-7,9-14H2,1-2H3
• InChIKey: IXQLETVXJKXQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9865704
• LogD (pH = 7.4): 1.9865744
• Log P: 1.9865745
• 摩尔折射率: 93.8498 cm^3
• 极化性: 36.47105 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.37
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5