(3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 634861
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H23NO2/c1-14-12-18(10-9-17(14,2)20)13-16-7-5-15(6-8-16)4-3-11-19/h5-8,14,19-20H,9-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: ILDJFUBEFKYFKZ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.02068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4811386
• LogD (pH = 7.4): 0.13056354
• Log P: 1.6990967
• 摩尔折射率: 79.8274 cm^3
• 极化性: 31.51539 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -1.94
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4