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

• ChemBase编号: 842043
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H22N2O2S/c1-14-5-6-16(12-21-14)20(24)22-11-3-4-17(13-22)19(23)15-7-9-18(25-2)10-8-15/h5-10,12,17H,3-4,11,13H2,1-2H3
• InChIKey: RQVCVRSJCAMWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• 别名: {1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7677097
• LogD (pH = 7.4): 2.796036
• Log P: 2.7964103
• 摩尔折射率: 102.1683 cm^3
• 极化性: 38.87804 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.72
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3