4-(4-fluorophenyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 610336
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H23FN2O2S/c1-12(2)17-21-13(3)16(25-17)18(23)22-10-8-19(24,9-11-22)14-4-6-15(20)7-5-14/h4-7,12,24H,8-11H2,1-3H3
• InChIKey: HESBNIUHKVBBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.966629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6693757
• LogD (pH = 7.4): 2.66943
• Log P: 2.6694307
• 摩尔折射率: 96.5988 cm^3
• 极化性: 36.55268 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: 2.05
• LOG S: -3.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3