3-[2-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 529557
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)NCCc2ccccc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-27-20-12-6-5-11-19(20)21(25)18-10-7-15-24(16-18)22(26)23-14-13-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3,(H,23,26)
• InChIKey: SNJYJYMLVFXNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[2-(methylthio)benzoyl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.147975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9318027
• LogD (pH = 7.4): 3.931803
• Log P: 3.931803
• 摩尔折射率: 112.0042 cm^3
• 极化性: 43.05556 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5