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

• ChemBase编号: 517734
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H36N4O3/c1-20-16-24(31)25(23(30(20)14-15-33-2)17-21-6-3-4-7-21)26(32)29-12-10-28(11-13-29)19-22-8-5-9-27-18-22/h5,8-9,16,18,21H,3-4,6-7,10-15,17,19H2,1-2H3
• InChIKey: JCZJBAWCOKEYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8318532
• LogD (pH = 7.4): 2.2654648
• Log P: 2.275064
• 摩尔折射率: 132.8619 cm^3
• 极化性: 50.066723 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.88
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7