2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 338253
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(Cc2c(C#N)cccc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N3O/c20-12-16-6-1-2-7-17(16)13-22-11-5-9-19(14-22)23-15-18-8-3-4-10-21-18/h1-4,6-8,10,19H,5,9,11,13-15H2
• InChIKey: MXVDXAIGLXXAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5398622
• Log P: 2.7776003
• 摩尔折射率: 90.5105 cm^3
• 极化性: 35.23937 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0106201

Provided by Chembridge

• Log P: 1.91
• LOG S: -1.03
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0