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

• ChemBase编号: 406710
• 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)NCCN1CCCC1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCN1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-16-7-12-22(13-8-16)19(23)17-5-4-6-18(15-17)26(24,25)20-9-14-21-10-2-3-11-21/h4-7,15,20H,2-3,8-14H2,1H3
• InChIKey: QNMYDWRRLDTCOL-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-[2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.878972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53926
• LogD (pH = 7.4): 1.079965
• Log P: 1.4131002
• 摩尔折射率: 104.9311 cm^3
• 极化性: 40.366222 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5