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

• ChemBase编号: 749700
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)sc(nc1C)C(C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H23FN2OS/c1-12(2)18-21-13(3)17(24-18)19(23)22-10-5-4-9-16(22)14-7-6-8-15(20)11-14/h6-8,11-12,16H,4-5,9-10H2,1-3H3
• InChIKey: LCPRQCOXTWBXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3376813
• LogD (pH = 7.4): 4.337735
• Log P: 4.3377357
• 摩尔折射率: 94.7971 cm^3
• 极化性: 35.901493 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3