4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 818938
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1ccc(C(=O)NC)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C17H24N2O4S/c1-3-9-17(13-20)10-4-11-19(12-17)24(22,23)15-7-5-14(6-8-15)16(21)18-2/h3,5-8,20H,1,4,9-13H2,2H3,(H,18,21)
• InChIKey: IONJYHLKGFDTSC-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]sulfonyl}-N-methylbenzamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-ylsulfonyl]-N-methylbenzamide
• 别名: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.862522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99866295
• LogD (pH = 7.4): 0.99866295
• Log P: 0.99866307
• 摩尔折射率: 94.0169 cm^3
• 极化性: 36.528984 Å^3
• 极化表面积: 86.71 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: 1.56
• LOG S: -3.1
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5