6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 770809
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C25H33N3O3/c1-19-17-23(29)24(25(30)27-14-12-26(2)13-15-27)22(11-10-20-7-4-3-5-8-20)28(19)18-21-9-6-16-31-21/h3-5,7-8,17,21H,6,9-16,18H2,1-2H3
• InChIKey: SMDINIHYZJMXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridin-4-one
• 别名: 6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7588989
• LogD (pH = 7.4): 2.6190722
• Log P: 2.6552012
• 摩尔折射率: 125.764 cm^3
• 极化性: 47.20841 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6