2-(cyclopentylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 412179
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H34FN3O3/c1-19-17-24(31)25(23(30(19)15-16-33-2)18-20-7-3-4-8-20)26(32)29-13-11-28(12-14-29)22-10-6-5-9-21(22)27/h5-6,9-10,17,20H,3-4,7-8,11-16,18H2,1-2H3
• InChIKey: AQDGTIOGQVIUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methylpyridin-4-one
• 别名: 2-(cyclopentylmethyl)-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-(2-methoxyethyl)-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): 3.8020842
• LogD (pH = 7.4): 3.8020854
• Log P: 3.8020854
• 摩尔折射率: 131.1211 cm^3
• 极化性: 48.41133 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.45
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6