(3R,4R)-4-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 641999
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-3-20(25)11-14-22(15-17(20)23)18(24)19(9-12-21(2)13-10-19)16-7-5-4-6-8-16/h4-8,17,23,25H,3,9-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: HGRAJKYRBHEVIU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(1-methyl-4-phenylpiperidin-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0096533
• LogD (pH = 7.4): -0.30803603
• Log P: 1.0243719
• 摩尔折射率: 98.5652 cm^3
• 极化性: 38.62325 Å^3
• 极化表面积: 64.01 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: 1.51
• LOG S: -3.02
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3