3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 518720
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(Cc2cc(C#N)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H27N3O/c20-15-17-4-3-5-18(14-17)16-22-8-2-1-6-19(22)7-9-21-10-12-23-13-11-21/h3-5,14,19H,1-2,6-13,16H2
• InChIKey: JSFJLWGXINDJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3664019
• LogD (pH = 7.4): 0.7946297
• Log P: 2.5409758
• 摩尔折射率: 94.0935 cm^3
• 极化性: 36.55428 Å^3
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.37
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5