4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 714007
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H22N2O/c1-2-8-17(14-20)9-3-10-19(13-17)12-16-6-4-15(11-18)5-7-16/h2,4-7,20H,1,3,8-10,12-14H2
• InChIKey: PEWXYNKMMBTIGW-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]methyl}benzonitrile
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3516404
• LogD (pH = 7.4): 1.3558984
• Log P: 2.6684568
• 摩尔折射率: 82.3548 cm^3
• 极化性: 31.764748 Å^3
• 极化表面积: 47.26 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.32
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5