3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 339012
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-6-10-22(11-7-15)19(23)17-4-3-5-18(12-17)26(24,25)20-13-16-8-9-21(2)14-16/h3-6,12,16,20H,7-11,13-14H2,1-2H3
• InChIKey: RURMCIHOCQBNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.888626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5369925
• LogD (pH = 7.4): 0.2356661
• Log P: 0.96638143
• 摩尔折射率: 104.9403 cm^3
• 极化性: 40.36623 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.39
• LOG S: -3.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4