1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 543628
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3CC=C(CC3)C)cccc2)CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-7-11-20(12-8-15)19(22)17-5-3-4-6-18(17)25-16-9-13-21(14-10-16)26(2,23)24/h3-7,16H,8-14H2,1-2H3
• InChIKey: GGKVUVKOVVGUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 4-methyl-1-(2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7500194
• LogD (pH = 7.4): 0.75001943
• Log P: 0.75001943
• 摩尔折射率: 102.1029 cm^3
• 极化性: 39.573986 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3