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

• ChemBase编号: 320211
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(CC(=O)N2CCC(CC2)(c2ccc(cc2)F)O)sc(nc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H21FN2O2S/c1-12-16(24-13(2)20-12)11-17(22)21-9-7-18(23,8-10-21)14-3-5-15(19)6-4-14/h3-6,23H,7-11H2,1-2H3
• InChIKey: SPPMKELCDKNXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4041939
• LogD (pH = 7.4): 1.4060502
• Log P: 1.406074
• 摩尔折射率: 91.4488 cm^3
• 极化性: 34.911022 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: 2.1
• LOG S: -3.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3