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

• ChemBase编号: 473307
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(nc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-3-24-19(23)20(12-17-8-5-4-6-9-17)10-7-11-22(15-20)14-18-13-21-16(2)25-18/h4-6,8-9,13H,3,7,10-12,14-15H2,1-2H3
• InChIKey: AVYVAKFHCPSYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7506729
• LogD (pH = 7.4): 2.4847174
• Log P: 3.6950467
• 摩尔折射率: 100.9765 cm^3
• 极化性: 39.431774 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5