[2-(3-ethyl-3-methylpiperidine-1-carbonyl)pyridin-4-yl]methanol

• ChemBase编号: 751637
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)c2nccc(c2)CO)CC(CCC1)(CC)C
• Canonical SMILES: CCC1(C)CCCN(C1)C(=O)c1nccc(c1)CO
• InChI: InChI=1S/C15H22N2O2/c1-3-15(2)6-4-8-17(11-15)14(19)13-9-12(10-18)5-7-16-13/h5,7,9,18H,3-4,6,8,10-11H2,1-2H3
• InChIKey: UAFQEGLQWHLSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-ethyl-3-methylpiperidine-1-carbonyl)pyridin-4-yl]methanol
• IUPAC传统名: [2-(3-ethyl-3-methylpiperidine-1-carbonyl)pyridin-4-yl]methanol
• 别名: {2-[(3-ethyl-3-methylpiperidin-1-yl)carbonyl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.633664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7099626
• LogD (pH = 7.4): 1.7099746
• Log P: 1.7099749
• 摩尔折射率: 74.8295 cm^3
• 极化性: 28.727491 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3