3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 596498
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-16(2)19-9-8-18(20(25)22-19)21(26)24-12-10-23(11-13-24)14-15-27-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3,(H,22,25)
• InChIKey: YLXCLZCEUSVNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.546283
• LogD (pH = 7.4): 1.7358588
• Log P: 1.8252516
• 摩尔折射率: 107.1522 cm^3
• 极化性: 40.63229 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6