1-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 516784
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25N3O4/c1-16-5-3-8-20(26)24(16)10-9-19(25)22-11-13-23(14-12-22)21(27)17-6-4-7-18(15-17)28-2/h3-8,15H,9-14H2,1-2H3
• InChIKey: DXNYFAPVUXTMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(3-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5685332
• LogD (pH = 7.4): 0.5685333
• Log P: 0.5685333
• 摩尔折射率: 108.6157 cm^3
• 极化性: 40.118965 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5