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

• ChemBase编号: 322390
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c21-13-16-7-9-20(12-18(16)22)11-14-4-3-5-15(10-14)17-6-1-2-8-19-17/h1-6,8,10,16,18,21-22H,7,9,11-13H2/t16-,18+/m1/s1
• InChIKey: SEDRMPRZHYAAJJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[3-(2-pyridinyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4512205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4193832
• LogD (pH = 7.4): 0.354464
• Log P: 1.4753593
• 摩尔折射率: 87.013 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: 0.96
• LOG S: -1.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4