3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 664587
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C18H19N3O3S/c1-14-7-10-21(11-8-14)25(23,24)17-6-2-4-15(12-17)18(22)20-16-5-3-9-19-13-16/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,22)
• InChIKey: LNQQZJLHQFAWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.263985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7609117
• LogD (pH = 7.4): 1.788185
• Log P: 1.7885543
• 摩尔折射率: 98.7725 cm^3
• 极化性: 37.399185 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3