3-chloro-5-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 532025
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N2CC(N(Cc3oc(cc3)C)CC2)CCO)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-12-2-3-15(26-12)11-21-5-6-22(10-14(21)4-7-23)18(25)13-8-16(19)17(24)20-9-13/h2-3,8-9,14,23H,4-7,10-11H2,1H3,(H,20,24)
• InChIKey: VGTSCZONECNXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.244128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2792959
• LogD (pH = 7.4): -0.08336961
• Log P: 0.0141364
• 摩尔折射率: 99.4826 cm^3
• 极化性: 37.449196 Å^3
• 极化表面积: 86.02 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: 2
• Log P: -0.75
• LOG S: -2.64
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 5