ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 764297
• 分子式: C21H31NO3S
• 平均质量: 377.54074
• 单一同位素质量: 377.20246486
• SMILES: N1(C(=O)CCSC)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H31NO3S/c1-3-25-20(24)21(12-7-10-18-8-5-4-6-9-18)13-15-22(16-14-21)19(23)11-17-26-2/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: BNPZQXJELRVKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(methylthio)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.074544
• LogD (pH = 7.4): 4.074544
• Log P: 4.074544
• 摩尔折射率: 107.6391 cm^3
• 极化性: 42.179337 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.72
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7