4-{1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 394906
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(c2cc(ncc2)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H27N3O/c1-14-13-17(3-6-18-14)20-7-4-16(5-8-20)15(2)19-9-11-21-12-10-19/h3,6,13,15-16H,4-5,7-12H2,1-2H3
• InChIKey: COOOUHIQSKOZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(2-methyl-4-pyridinyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5706668
• LogD (pH = 7.4): -0.6143837
• Log P: 1.6804689
• 摩尔折射率: 86.6836 cm^3
• 极化性: 33.35062 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.92
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3