(3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 724085
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C15H24N2O4/c1-4-15(19)6-8-17(10-13(15)18)9-11-14(21-3)12(20-2)5-7-16-11/h5,7,13,18-19H,4,6,8-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: DYJODYARJMTFMX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95481527
• LogD (pH = 7.4): -0.13863821
• Log P: -0.10603651
• 摩尔折射率: 78.8316 cm^3
• 极化性: 31.256212 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.76
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5