(3R,4R)-4-(hydroxymethyl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-ol

• ChemBase编号: 475588
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1c(ccnc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnccc1C
• InChI: InChI=1S/C13H18N2O3/c1-9-2-4-14-6-11(9)13(18)15-5-3-10(8-16)12(17)7-15/h2,4,6,10,12,16-17H,3,5,7-8H2,1H3/t10-,12+/m1/s1
• InChIKey: GLXZVZRFUFQWNI-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-3-pyridinyl)carbonyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• Log P: -1.66
• LOG S: -0.92
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 67.6191 cm^3
• 极化性: 25.62454 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.434401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7341318
• LogD (pH = 7.4): -0.6883239
• Log P: -0.6876993