(3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine

• ChemBase编号: 547760
• 分子式: C17H34N2O
• 平均质量: 282.46466
• 单一同位素质量: 282.26711372
• SMILES: N1(C2(CNCCC(C)C)CCCCCC2)CCOCC1
• Canonical SMILES: CC(CCNCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H34N2O/c1-16(2)7-10-18-15-17(8-5-3-4-6-9-17)19-11-13-20-14-12-19/h16,18H,3-15H2,1-2H3
• InChIKey: ZTRPJIHLEYGFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• IUPAC传统名: (3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• 别名: (3-methylbutyl){[1-(4-morpholinyl)cycloheptyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49042425
• LogD (pH = 7.4): 0.4504657
• Log P: 3.3857915
• 摩尔折射率: 85.714 cm^3
• 极化性: 34.34794 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.04
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6