6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 439937
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(c2ncc(C(=O)N)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C12H17N3O3/c1-12(18)4-5-15(7-9(12)16)10-3-2-8(6-14-10)11(13)17/h2-3,6,9,16,18H,4-5,7H2,1H3,(H2,13,17)/t9-,12+/m0/s1
• InChIKey: GHFVGJSTYXGIJJ-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide
• 别名: 6-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.386367
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86977655
• LogD (pH = 7.4): -0.784161
• Log P: -0.78294337
• 摩尔折射率: 67.1812 cm^3
• 极化性: 25.026733 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.04
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2