4-[(methylsulfanyl)methyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 343536
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-25-15-16-11-13-22(14-12-16)20(23)21-17-7-9-19(10-8-17)24-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,21,23)
• InChIKey: KELCFDWWWGKVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylsulfanyl)methyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(methylsulfanyl)methyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[(methylthio)methyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890556
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.242089
• LogD (pH = 7.4): 4.242089
• Log P: 4.242089
• 摩尔折射率: 104.8538 cm^3
• 极化性: 40.052605 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5