ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 720525
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: C1(CN(C(=O)c2c(ccs2)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1sccc1C)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO3S/c1-4-26-21(25)22(14-18-9-6-5-8-16(18)2)11-7-12-23(15-22)20(24)19-17(3)10-13-27-19/h5-6,8-10,13H,4,7,11-12,14-15H2,1-3H3
• InChIKey: ULSNONSDYNIVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0770693
• LogD (pH = 7.4): 5.0770693
• Log P: 5.0770693
• 摩尔折射率: 108.8447 cm^3
• 极化性: 41.558037 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.15
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4