1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 742162
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-14-11-15(2)24(20(27)21-14)13-18(25)22-7-9-23(10-8-22)19(26)16-5-4-6-17(12-16)28-3/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: WRRHOVDRMNSWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.202389
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07567281
• LogD (pH = 7.4): -0.07567265
• Log P: -0.07567265
• 摩尔折射率: 105.4263 cm^3
• 极化性: 39.27203 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.29
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4