(3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 772419
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H21N3O3/c1-14(20)6-7-17(9-11(14)18)13(19)10-4-5-12(15-8-10)16(2)3/h4-5,8,11,18,20H,6-7,9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: NDBCUHSSHDBKQU-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.436002
• LogD (pH = 7.4): -0.3370237
• Log P: -0.33559123
• 摩尔折射率: 76.9746 cm^3
• 极化性: 28.687292 Å^3
• 极化表面积: 76.9 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: 2
• Log P: -0.36
• LOG S: -2.24
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2