1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]azepane

• ChemBase编号: 349359
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-16-9-13-20(14-10-16)19(22)17-7-6-8-18(15-17)25(23,24)21-11-4-2-3-5-12-21/h6-9,15H,2-5,10-14H2,1H3
• InChIKey: SNSCODNJIFQYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]azepane
• IUPAC传统名: 1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]azepane
• 别名: 1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5072691
• LogD (pH = 7.4): 2.5072691
• Log P: 2.5072691
• 摩尔折射率: 101.0107 cm^3
• 极化性: 38.837337 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2