N-(3-methoxy-4-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 628309
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1cc(c(cc1)C)OC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-4-5-14(10-15(12)20-2)17-16(19)18-8-6-13(7-9-18)11-21-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,17,19)
• InChIKey: KYQNZUQHVAQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-4-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methoxy-4-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(3-methoxy-4-methylphenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0975518
• LogD (pH = 7.4): 3.0975513
• Log P: 3.0975518
• 摩尔折射率: 90.1174 cm^3
• 极化性: 34.0053 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4