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

• ChemBase编号: 378518
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O2S/c1-4-25-20(24)21(12-18-9-6-5-8-16(18)2)10-7-11-23(15-21)14-19-13-22-17(3)26-19/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3
• InChIKey: ACOQFNMXCMTPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-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): 1.2730565
• LogD (pH = 7.4): 3.00968
• Log P: 4.208468
• 摩尔折射率: 106.0177 cm^3
• 极化性: 41.1959 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: 4.72
• LOG S: -3.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5