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

• ChemBase编号: 601866
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c18-15-11-13(12-19-16(15)22)17(23)21-5-2-1-3-14(21)4-6-20-7-9-24-10-8-20/h11-12,14H,1-10H2,(H,19,22)
• InChIKey: WFFVLPHUTIYASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.246037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1214871
• LogD (pH = 7.4): 0.3275173
• Log P: 0.523348
• 摩尔折射率: 94.2226 cm^3
• 极化性: 35.90075 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.58
• LOG S: -2.6
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4