3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 453532
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H28N2O3S/c1-4-7-14(13-17)8-5-9-16(12-14)10-6-11-20(18,19)15(2)3/h4,17H,1,5-13H2,2-3H3
• InChIKey: CIGIOVOVWRQRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.061512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8915136
• LogD (pH = 7.4): -1.1539736
• Log P: 0.04061409
• 摩尔折射率: 82.9011 cm^3
• 极化性: 33.011135 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.47
• LOG S: -1.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7