2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 687510
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CCN(CC(=O)N2CCOCC2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-18-15-12-14(2-3-19-15)17(24)22-6-4-20(5-7-22)13-16(23)21-8-10-25-11-9-21/h2-3,12H,4-11,13H2,1H3,(H,18,19)
• InChIKey: KJNXATBTOQQMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-4-{[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5307109
• LogD (pH = 7.4): -1.1393752
• Log P: -1.1321865
• 摩尔折射率: 96.105 cm^3
• 极化性: 35.680313 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4