4-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 363359
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N#CC1(CCN(Cc2ccc(cc2)OCCN2CCOCC2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C20H29N3O2/c1-20(17-21)6-8-23(9-7-20)16-18-2-4-19(5-3-18)25-15-12-22-10-13-24-14-11-22/h2-5H,6-16H2,1H3
• InChIKey: DPEBXYMVVJYMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 4-methyl-1-[4-(2-morpholin-4-ylethoxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.38061
• LogD (pH = 7.4): 1.4945016
• Log P: 2.2441893
• 摩尔折射率: 100.0197 cm^3
• 极化性: 38.913197 Å^3
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.15
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 6