2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]acetamide

• ChemBase编号: 403082
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CCC2)C)cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C24H29FN4O2/c1-28-11-4-6-18-13-17(8-9-21(18)28)15-27-23(30)14-22-24(31)26-10-12-29(22)16-19-5-2-3-7-20(19)25/h2-3,5,7-9,13,22H,4,6,10-12,14-16H2,1H3,(H,26,31)(H,27,30)
• InChIKey: TVKDFZZDUOFCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.4692955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9109147
• LogD (pH = 7.4): 2.4305284
• Log P: 2.4411962
• 摩尔折射率: 119.8516 cm^3
• 极化性: 45.223248 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.79
• LOG S: -3.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6