1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 668889
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-12(2)9-16(21)14-4-7-19(8-5-14)17(22)15-10-13(11-20)3-6-18-15/h3,6,10,12,14,16,20-21H,4-5,7-9,11H2,1-2H3
• InChIKey: YMLOEXXQVMJVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-(1-{[4-(hydroxymethyl)pyridin-2-yl]carbonyl}piperidin-4-yl)-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 14.458916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1213996
• LogD (pH = 7.4): 1.1214117
• Log P: 1.1214119
• 摩尔折射率: 85.8515 cm^3
• 极化性: 33.039173 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.71
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5