5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 462624
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H30N4O4/c26-19-4-3-16(14-22-19)20(27)23-8-5-18(6-9-23)25-7-1-2-17(15-25)21(28)24-10-12-29-13-11-24/h3-4,14,17-18H,1-2,5-13,15H2,(H,22,26)
• InChIKey: YUMYHFJRTJIMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.623707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.618497
• LogD (pH = 7.4): -3.3442428
• Log P: -1.4424103
• 摩尔折射率: 110.0292 cm^3
• 极化性: 41.89684 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.69
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3