4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 780091
• 分子式: C13H24N2O4S
• 平均质量: 304.40566
• 单一同位素质量: 304.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H24N2O4S/c1-2-6-13(11-16)7-4-8-15(10-13)12(17)5-3-9-20(14,18)19/h2,16H,1,3-11H2,(H2,14,18,19)
• InChIKey: BWMBICJKVFEXJS-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]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8412762
• LogD (pH = 7.4): -0.84129477
• Log P: -0.8412755
• 摩尔折射率: 77.3778 cm^3
• 极化性: 30.907747 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.53
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 7