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

• ChemBase编号: 501908
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1c(C#N)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C16H20N2O3S/c1-2-8-16(13-19)9-5-10-18(12-16)22(20,21)15-7-4-3-6-14(15)11-17/h2-4,6-7,19H,1,5,8-10,12-13H2
• InChIKey: UCWNXDAKAWSPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-ylsulfonyl]benzonitrile
• 别名: 2-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]sulfonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.059095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.780443
• LogD (pH = 7.4): 1.7804428
• Log P: 1.780443
• 摩尔折射率: 85.7634 cm^3
• 极化性: 33.66943 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 4