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

• ChemBase编号: 544998
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: C1(CN(C(=O)c2c(ccs2)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1sccc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO4S/c1-4-27-21(25)22(14-17-7-5-8-18(13-17)26-3)10-6-11-23(15-22)20(24)19-16(2)9-12-28-19/h5,7-9,12-13H,4,6,10-11,14-15H2,1-3H3
• InChIKey: AUILALZGXFEFDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.405977
• LogD (pH = 7.4): 4.405977
• Log P: 4.405977
• 摩尔折射率: 110.2667 cm^3
• 极化性: 42.325485 Å^3
• 极化表面积: 55.84 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: 4.45
• LOG S: -3.48
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4