(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 544711
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: N1(C(=O)C2CCN(CC2)C2CCOCC2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C21H38N2O3/c1-16(2)14-18-15-23(11-8-21(18,3)25)20(24)17-4-9-22(10-5-17)19-6-12-26-13-7-19/h16-19,25H,4-15H2,1-3H3/t18-,21+/m0/s1
• InChIKey: GUZRPTROAHWFKQ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): -1.0647098
• Log P: 1.118992
• 摩尔折射率: 104.9906 cm^3
• 极化性: 41.2676 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.707177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2852888

Provided by Chembridge

• Log P: 4.1
• LOG S: -5.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1