3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 570478
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)C#N)CC1CC1
• InChI: InChI=1S/C18H24N2O/c19-11-16-3-1-4-17(9-16)12-20-8-2-7-18(13-20,14-21)10-15-5-6-15/h1,3-4,9,15,21H,2,5-8,10,12-14H2
• InChIKey: QZXXMXWJJWJULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11811288
• LogD (pH = 7.4): 1.6242703
• Log P: 2.795738
• 摩尔折射率: 85.0571 cm^3
• 极化性: 33.1114 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: 2.42
• LOG S: -2.6
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5