(cyclohex-3-en-1-ylmethyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 584312
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(N2CCOCC2)c(CNCC2CC=CCC2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCC1CCC=CC1
• InChI: InChI=1S/C17H25N3O/c1-2-5-15(6-3-1)13-18-14-16-7-4-8-19-17(16)20-9-11-21-12-10-20/h1-2,4,7-8,15,18H,3,5-6,9-14H2
• InChIKey: CGIGULFHDRECFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: (3-cyclohexen-1-ylmethyl){[2-(4-morpholinyl)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6559283
• LogD (pH = 7.4): 0.51128525
• Log P: 2.5502849
• 摩尔折射率: 87.8273 cm^3
• 极化性: 33.189064 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.6
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5