2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 542133
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H23N3O2/c19-12-15-6-1-2-7-16(15)17(22)21-11-5-8-18(23,14-21)13-20-9-3-4-10-20/h1-2,6-7,23H,3-5,8-11,13-14H2
• InChIKey: CCUHUWMNCHZJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.063774
• LogD (pH = 7.4): -0.6161183
• Log P: 1.2510077
• 摩尔折射率: 89.6046 cm^3
• 极化性: 34.097855 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3