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

• ChemBase编号: 725039
• 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(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H23FN2O2S/c1-12(2)18-21-13(3)17(25-18)19(23)22-9-7-15(8-10-22)24-16-6-4-5-14(20)11-16/h4-6,11-12,15H,7-10H2,1-3H3
• InChIKey: SETUYDDEHUPURW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3552854
• LogD (pH = 7.4): 3.35534
• Log P: 3.3553407
• 摩尔折射率: 96.3565 cm^3
• 极化性: 36.613308 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4