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

• ChemBase编号: 546569
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25N3O/c19-12-16-5-3-6-17(11-16)13-21-10-4-7-18(22,15-21)14-20-8-1-2-9-20/h3,5-6,11,22H,1-2,4,7-10,13-15H2
• InChIKey: DGDQRXYULVTELZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8200123
• LogD (pH = 7.4): -0.7099232
• Log P: 1.894412
• 摩尔折射率: 89.2755 cm^3
• 极化性: 34.635586 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