2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 666507
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C26H35FN4O2/c1-4-23-25(24(32)17-19(3)31(23)18-22-7-6-12-28(22)5-2)26(33)30-15-13-29(14-16-30)21-10-8-20(27)9-11-21/h8-11,17,22H,4-7,12-16,18H2,1-3H3
• InChIKey: BLQOSKHKEXVDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methylpyridin-4-one
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5748343
• LogD (pH = 7.4): 2.3058999
• Log P: 3.5330787
• 摩尔折射率: 133.5071 cm^3
• 极化性: 49.2313 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4