N-[2-(1-ethylpiperidin-3-yl)ethyl]-2-methoxybenzene-1-sulfonamide

• ChemBase编号: 843204
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C16H26N2O3S/c1-3-18-12-6-7-14(13-18)10-11-17-22(19,20)16-9-5-4-8-15(16)21-2/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3
• InChIKey: OLHYJJHHKHHWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2-methoxybenzenesulfonamide
• 别名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2-methoxybenzenesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2367003
• LogD (pH = 7.4): 0.38078335
• Log P: 1.5854422
• 摩尔折射率: 89.1945 cm^3
• 极化性: 35.49468 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.728039
• 质子受体: 4