4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 364010
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(CC=C(C)C)(CO)CCC2)cc1)N
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N)CC=C(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(2)8-10-18(13-21)9-3-11-20(12-18)17(22)15-4-6-16(7-5-15)25(19,23)24/h4-8,21H,3,9-13H2,1-2H3,(H2,19,23,24)
• InChIKey: HIFFXANMSRNUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4049692
• LogD (pH = 7.4): 1.4038851
• Log P: 1.4049833
• 摩尔折射率: 99.0757 cm^3
• 极化性: 38.364044 Å^3
• 极化表面积: 100.7 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: 2
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 5