(3R,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 484461
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: n1c(cc(o1)CN1C[C@H]([C@](CC1)(O)C)C)C1CCCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C17H28N2O2/c1-13-11-19(9-8-17(13,2)20)12-15-10-16(18-21-15)14-6-4-3-5-7-14/h10,13-14,20H,3-9,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: VQTUDLRLGMAKSJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(3-cyclohexyl-5-isoxazolyl)methyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08818281
• LogD (pH = 7.4): 1.8481523
• Log P: 2.5220213
• 摩尔折射率: 84.4928 cm^3
• 极化性: 32.69623 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.32
• LOG S: -2.31
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3