1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 723409
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O2S/c1-3-17-18(25-13(2)21-17)19(23)22-10-4-5-14(11-22)12-24-16-8-6-15(20)7-9-16/h6-9,14H,3-5,10-12H2,1-2H3
• InChIKey: CTYQZIFQVZKTLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.314435
• LogD (pH = 7.4): 3.3145108
• Log P: 3.3145118
• 摩尔折射率: 96.5012 cm^3
• 极化性: 36.613018 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5