5-methoxy-2-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 651385
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-25-18-14-20-16(13-17(18)23)19(24)22-11-9-21(10-12-22)8-7-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,20,23)
• InChIKey: ZFOATBPGCWIGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[4-(2-phenylethyl)piperazine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.245598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12948553
• LogD (pH = 7.4): 1.1972728
• Log P: 1.2680446
• 摩尔折射率: 98.6736 cm^3
• 极化性: 36.889923 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5