N-methyl-3-{[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 475389
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(NC(C1=CCCN(C1)C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NC(C1=CCCN(C1)C)C
• InChI: InChI=1S/C16H23N3O3S/c1-12(14-7-5-9-19(3)11-14)18-23(21,22)15-8-4-6-13(10-15)16(20)17-2/h4,6-8,10,12,18H,5,9,11H2,1-3H3,(H,17,20)
• InChIKey: JBLILCBDBCFQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-methyl-3-{[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-methyl-3-({[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5490606
• LogD (pH = 7.4): 0.14808281
• Log P: 0.6095326
• 摩尔折射率: 92.3946 cm^3
• 极化性: 35.576584 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: 0.77
• LOG S: -2.32
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4