4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 702230
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(Cc2cc(c3ncccc3)ccc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c21-14-18(22)7-10-20(11-8-18)13-15-4-3-5-16(12-15)17-6-1-2-9-19-17/h1-6,9,12,21-22H,7-8,10-11,13-14H2
• InChIKey: IFOHIJUTFYUWRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5398145
• LogD (pH = 7.4): 0.24630557
• Log P: 1.2817721
• 摩尔折射率: 87.1142 cm^3
• 极化性: 35.335796 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -0.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4