1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 544712
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(CC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)sc(nc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H22N2O4S/c1-11-18(26-12(2)20-11)8-19(23)21-6-5-14(15(22)9-21)13-3-4-16-17(7-13)25-10-24-16/h3-4,7,14-15,22H,5-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OHECVVJQAUZARL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1926633
• LogD (pH = 7.4): 1.1945198
• Log P: 1.1945435
• 摩尔折射率: 96.8429 cm^3
• 极化性: 37.72693 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3