6-ethyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 364410
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-18-14-17(15-19(24)21-18)20(25)23-12-10-22(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,21,24)
• InChIKey: RDUJZIJKMDFJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.938036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18377624
• LogD (pH = 7.4): 1.393319
• Log P: 1.6771743
• 摩尔折射率: 101.4209 cm^3
• 极化性: 38.036842 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5