N-(4-{[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide

• ChemBase编号: 541866
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(NCC1=CCN(CC1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CN1CCC(=CC1)CNS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H21N3O3S/c1-12(19)17-14-3-5-15(6-4-14)22(20,21)16-11-13-7-9-18(2)10-8-13/h3-7,16H,8-11H2,1-2H3,(H,17,19)
• InChIKey: FQEJVVFZKNVJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide
• 别名: N-[4-({[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]amino}sulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.211715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9188442
• LogD (pH = 7.4): -0.18904272
• Log P: 0.3563516
• 摩尔折射率: 88.8637 cm^3
• 极化性: 33.941853 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4