4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile

• ChemBase编号: 638855
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2(CNCC(CCC#N)(CC)CC)CCCC2)CCOCC1
• Canonical SMILES: N#CCCC(CNCC1(CCCC1)N1CCOCC1)(CC)CC
• InChI: InChI=1S/C19H35N3O/c1-3-18(4-2,8-7-11-20)16-21-17-19(9-5-6-10-19)22-12-14-23-15-13-22/h21H,3-10,12-17H2,1-2H3
• InChIKey: ZVWBXBPVTOVBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile
• IUPAC传统名: 4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile
• 别名: 4-ethyl-4-[({[1-(4-morpholinyl)cyclopentyl]methyl}amino)methyl]hexanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4658557
• LogD (pH = 7.4): 0.036571003
• Log P: 3.0240219
• 摩尔折射率: 95.2808 cm^3
• 极化性: 37.860092 Å^3
• 极化表面积: 48.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.5
• 极化表面积: 48.29 Å^2
• 可自由旋转的化学键: 9