ethyl 4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 742168
• 分子式: C20H29NO2S
• 平均质量: 347.51476
• 单一同位素质量: 347.19190017
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)SC)CC1CC1
• InChI: InChI=1S/C20H29NO2S/c1-3-23-19(22)20(14-16-4-5-16)10-12-21(13-11-20)15-17-6-8-18(24-2)9-7-17/h6-9,16H,3-5,10-15H2,1-2H3
• InChIKey: KAHQFNRZUXMVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.008519
• LogD (pH = 7.4): 3.759992
• Log P: 4.3871174
• 摩尔折射率: 101.7086 cm^3
• 极化性: 39.989765 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5