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

• ChemBase编号: 584755
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2S/c1-4-26-19(25)21(13-17-9-6-5-7-10-17)11-8-12-24(16-21)15-18-14-22-20(27-18)23(2)3/h5-7,9-10,14H,4,8,11-13,15-16H2,1-3H3
• InChIKey: LAZCUXXJJHODLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4401777
• LogD (pH = 7.4): 3.1798933
• Log P: 4.364276
• 摩尔折射率: 110.4377 cm^3
• 极化性: 42.48843 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: 4.53
• LOG S: -3.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5