5-methoxy-2-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 543224
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O5/c1-26-17-13-20-15(12-16(17)23)19(25)22-6-4-14(5-7-22)2-3-18(24)21-8-10-27-11-9-21/h12-14H,2-11H2,1H3,(H,20,23)
• InChIKey: IXPJWUKBEVLNQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.248697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46409407
• LogD (pH = 7.4): -0.46983594
• Log P: -0.46401942
• 摩尔折射率: 101.504 cm^3
• 极化性: 38.14519 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -2.02
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 5