1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 592665
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1ccncc1
• InChI: InChI=1S/C15H22N2O2/c1-12-11-17(10-7-15(12,2)19)14(18)4-3-13-5-8-16-9-6-13/h5-6,8-9,12,19H,3-4,7,10-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: SUPYAIYHDXXEKV-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-(3-pyridin-4-ylpropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43969384
• LogD (pH = 7.4): 0.5545187
• Log P: 0.5562597
• 摩尔折射率: 74.2042 cm^3
• 极化性: 28.941856 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.64
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3