3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 556039
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: N1(C(=O)c2cnc(c3cc(SC)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CSc1cccc(c1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O2S/c1-16(2)12-22(26)19-7-5-11-25(15-19)23(27)18-9-10-21(24-14-18)17-6-4-8-20(13-17)28-3/h4,6,8-10,13-14,16,19H,5,7,11-12,15H2,1-3H3
• InChIKey: KBZJEMVHXYTDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[3-(methylsulfanyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-[1-({6-[3-(methylthio)phenyl]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 19.924387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7044272
• LogD (pH = 7.4): 4.7056108
• Log P: 4.705626
• 摩尔折射率: 115.8515 cm^3
• 极化性: 45.87739 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.75
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6