(3S,4R)-4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-ol

• ChemBase编号: 510535
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C13H18N2O4/c1-19-12-6-9(2-4-14-12)13(18)15-5-3-10(8-16)11(17)7-15/h2,4,6,10-11,16-17H,3,5,7-8H2,1H3/t10-,11-/m1/s1
• InChIKey: WOFNJSMCDKKBAL-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(2-methoxyisonicotinoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76435965
• LogD (pH = 7.4): -0.7643348
• Log P: -0.76433444
• 摩尔折射率: 69.3546 cm^3
• 极化性: 26.418924 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.63
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3