ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 483096
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2S/c1-5-27-20(26)22(13-18-10-7-6-9-17(18)2)11-8-12-25(16-22)15-19-14-23-21(28-19)24(3)4/h6-7,9-10,14H,5,8,11-13,15-16H2,1-4H3
• InChIKey: WVYJJENTWPOEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9578102
• LogD (pH = 7.4): 3.6986382
• Log P: 4.877697
• 摩尔折射率: 115.4789 cm^3
• 极化性: 44.252228 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5