[2-(3-methyl-3-phenylpiperidin-1-yl)pyridin-4-yl]methanol

• ChemBase编号: 599339
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(c2nccc(c2)CO)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-18(16-6-3-2-4-7-16)9-5-11-20(14-18)17-12-15(13-21)8-10-19-17/h2-4,6-8,10,12,21H,5,9,11,13-14H2,1H3
• InChIKey: GMPMPROUBQXBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methyl-3-phenylpiperidin-1-yl)pyridin-4-yl]methanol
• IUPAC传统名: [2-(3-methyl-3-phenylpiperidin-1-yl)pyridin-4-yl]methanol
• 别名: [2-(3-methyl-3-phenylpiperidin-1-yl)pyridin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.898853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6332881
• LogD (pH = 7.4): 3.3856537
• Log P: 3.4178689
• 摩尔折射率: 86.5658 cm^3
• 极化性: 32.87483 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.81
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3