ethyl 4-benzyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 513649
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C21H27NO2S/c1-3-24-20(23)21(15-18-7-5-4-6-8-18)11-13-22(14-12-21)16-19-10-9-17(2)25-19/h4-10H,3,11-16H2,1-2H3
• InChIKey: JTOWPYMSICCBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-[(5-methyl-2-thienyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2376497
• LogD (pH = 7.4): 3.9712398
• Log P: 5.183584
• 摩尔折射率: 103.6435 cm^3
• 极化性: 40.311253 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.0
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5