1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 513191
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H30N2O4S/c1-20(2)18-10-11-21(14-16(18)5-4-12-22)19(23)13-15-6-8-17(9-7-15)26(3,24)25/h6-9,16,18,22H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: FAZSVRSSSRXIDO-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[4-(methylsulfonyl)phenyl]acetyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4032047
• LogD (pH = 7.4): -2.4410756
• Log P: 0.050300565
• 摩尔折射率: 103.983 cm^3
• 极化性: 41.03913 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.97
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7