2-(morpholin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 691552
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-22(21(19-6-4-9-23-18-19)25-14-16-28-17-15-25)26-11-5-10-24(12-13-26)20-7-2-1-3-8-20/h1-4,6-9,18,21H,5,10-17H2
• InChIKey: AJNNCURYBFHMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: 1-[4-morpholinyl(3-pyridinyl)acetyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3637205
• LogD (pH = 7.4): 1.6034482
• Log P: 1.6070184
• 摩尔折射率: 110.3778 cm^3
• 极化性: 42.386353 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.92
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4