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

• ChemBase编号: 707463
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)COc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H26N2O3S/c1-4-18-19(26-14(2)21-18)20(23)22-11-5-6-15(12-22)13-25-17-9-7-16(24-3)8-10-17/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: YLPGMIAZPWFVAB-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-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0140617
• LogD (pH = 7.4): 3.0141377
• Log P: 3.0141387
• 摩尔折射率: 102.748 cm^3
• 极化性: 39.44108 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6