ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 653859
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(SC)ccc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc(c1)SC)C(=O)OCC
• InChI: InChI=1S/C19H29NO3S/c1-4-23-18(21)19(10-13-22-2)8-11-20(12-9-19)15-16-6-5-7-17(14-16)24-3/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: YCCPXCOSBOTYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[3-(methylthio)benzyl]-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9113289
• LogD (pH = 7.4): 2.6685257
• Log P: 3.3257031
• 摩尔折射率: 101.0411 cm^3
• 极化性: 39.561687 Å^3
• 极化表面积: 38.77 Å^2