2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 665798
• 分子式: C26H35FN4O3
• 平均质量: 470.5795032
• 单一同位素质量: 470.26931922
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C26H35FN4O3/c1-20-17-24(32)25(26(33)30-11-9-28(2)10-12-30)23(19-21-5-3-6-22(27)18-21)31(20)8-4-7-29-13-15-34-16-14-29/h3,5-6,17-18H,4,7-16,19H2,1-2H3
• InChIKey: PUQCWWWJMYWCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]pyridin-4-one
• 别名: 2-(3-fluorobenzyl)-6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18900979
• LogD (pH = 7.4): 1.7010846
• Log P: 1.7948493
• 摩尔折射率: 135.0837 cm^3
• 极化性: 50.316513 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.14
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 7