2,3-dimethyl-5-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 494775
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(C(=O)N2CCC(CC2)CSC)cc(c(nc1)C)C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C15H22N2OS/c1-11-8-14(9-16-12(11)2)15(18)17-6-4-13(5-7-17)10-19-3/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: XDLNBUWGWVQYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,3-dimethyl-5-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridine
• 别名: 2,3-dimethyl-5-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0400474
• LogD (pH = 7.4): 2.1143546
• Log P: 2.1153963
• 摩尔折射率: 81.6275 cm^3
• 极化性: 31.013205 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3