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

• ChemBase编号: 722134
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)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)c1ccc(nc1OC)OC
• InChI: InChI=1S/C17H27N3O4/c1-19(2)8-12-7-13(11-21)10-20(9-12)17(22)14-5-6-15(23-3)18-16(14)24-4/h5-6,12-13,21H,7-11H2,1-4H3/t12-,13+/m1/s1
• InChIKey: WUCJVJWMNKDCSJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,6-dimethoxypyridine-3-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,6-dimethoxypyridine-3-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9581609
• LogD (pH = 7.4): -1.6699315
• Log P: 0.42595288
• 摩尔折射率: 92.7981 cm^3
• 极化性: 35.33456 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.13
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6