3-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase编号: 586618
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: S(=O)(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1cnccc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H24N2O2S/c1-16-6-2-3-8-18(16)11-10-17-7-5-13-21(15-17)24(22,23)19-9-4-12-20-14-19/h2-4,6,8-9,12,14,17H,5,7,10-11,13,15H2,1H3
• InChIKey: FLQOVPNBKLHANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC传统名: 3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-ylsulfonyl}pyridine
• 别名: 3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}sulfonyl)pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.560643
• LogD (pH = 7.4): 3.5606577
• Log P: 3.560658
• 摩尔折射率: 96.8042 cm^3
• 极化性: 38.146347 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.1
• LOG S: -3.84
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4