(3R,4R)-4-ethyl-1-(6-phenylpyridine-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 336872
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2nc(c3ccccc3)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-2-19(24)11-12-21(13-17(19)22)18(23)16-10-6-9-15(20-16)14-7-4-3-5-8-14/h3-10,17,22,24H,2,11-13H2,1H3/t17-,19-/m1/s1
• InChIKey: VPCOXPBFBLTXTJ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(6-phenylpyridine-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(6-phenylpyridine-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(6-phenylpyridin-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9033521
• LogD (pH = 7.4): 1.9033554
• Log P: 1.9033558
• 摩尔折射率: 91.1487 cm^3
• 极化性: 36.61836 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.75
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3