methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 742653
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(C)c(cc1C#N)C(=O)OC
• InChI: InChI=1S/C15H19N3O4/c1-9-12(15(21)22-2)5-11(6-16)14(17-9)18-4-3-10(8-19)13(20)7-18/h5,10,13,19-20H,3-4,7-8H2,1-2H3/t10-,13+/m1/s1
• InChIKey: GSSROGKLXUKQJO-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 14.436967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19422475
• LogD (pH = 7.4): 0.19433017
• Log P: 0.19433156
• 摩尔折射率: 80.7866 cm^3
• 极化性: 30.230453 Å^3
• 极化表面积: 106.68 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4