[(3S,5R)-5-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 360926
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O2/c1-12-5-16(6-13(2)18-12)17(22)20-9-14(8-19(3)4)7-15(10-20)11-21/h5-6,14-15,21H,7-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: IREWJFUIZVEGFP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(2,6-dimethylisonicotinoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6420484
• LogD (pH = 7.4): -2.2817664
• Log P: -0.1848793
• 摩尔折射率: 88.4277 cm^3
• 极化性: 33.784664 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.27
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4