1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 566026
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21FN2O2S/c1-13-16(24-12-20-13)6-7-17(22)21-10-8-18(23,9-11-21)14-2-4-15(19)5-3-14/h2-5,12,23H,6-11H2,1H3
• InChIKey: SNTFKIWFNXGUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-(4-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]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): 1.7272446
• LogD (pH = 7.4): 1.7275738
• Log P: 1.727578
• 摩尔折射率: 91.7631 cm^3
• 极化性: 34.989605 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 0.79
• LOG S: -2.41
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4