2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}benzonitrile

• ChemBase编号: 574505
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N#Cc1c(CN(C2CCN(CC2)C)CCCOC)cccc1
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccccc1C#N
• InChI: InChI=1S/C18H27N3O/c1-20-11-8-18(9-12-20)21(10-5-13-22-2)15-17-7-4-3-6-16(17)14-19/h3-4,6-7,18H,5,8-13,15H2,1-2H3
• InChIKey: ODWLUUSPUTUGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}benzonitrile
• 别名: 2-{[(3-methoxypropyl)(1-methyl-4-piperidinyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.649321
• LogD (pH = 7.4): -0.086277016
• Log P: 1.8105291
• 摩尔折射率: 91.6823 cm^3
• 极化性: 35.44484 Å^3
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.57
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 7