2-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 441245
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(Cc2c(C#N)cccc2)CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C18H25N3O/c19-12-16-6-2-3-7-17(16)13-21-11-8-18(22,15-21)14-20-9-4-1-5-10-20/h2-3,6-7,22H,1,4-5,8-11,13-15H2
• InChIKey: JJXSJQWLPKGDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.001752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2663262
• LogD (pH = 7.4): -0.548456
• Log P: 1.821618
• 摩尔折射率: 89.2319 cm^3
• 极化性: 34.635914 Å^3
• 极化表面积: 50.5 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: 1.88
• LOG S: -2.25
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4