4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 361707
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CC=C)(CO)CCC2)cc1)NC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H26N2O3S/c1-3-9-17(14-20)10-4-11-19(13-17)12-15-5-7-16(8-6-15)23(21,22)18-2/h3,5-8,18,20H,1,4,9-14H2,2H3
• InChIKey: CQKQSXWEQFQASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87366223
• LogD (pH = 7.4): 0.89466614
• Log P: 1.6420674
• 摩尔折射率: 93.6878 cm^3
• 极化性: 37.028065 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.96
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6