1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 694466
• 分子式: C28H29FN4O
• 平均质量: 456.5544632
• 单一同位素质量: 456.23253979
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCN(Cc2ncccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CN2CCN(CC2)Cc2ccccn2)cc2c1ccc(c2)C
• InChI: InChI=1S/C28H29FN4O/c1-21-8-9-27-23(15-21)17-24(28(34)33(27)18-22-5-4-6-25(29)16-22)19-31-11-13-32(14-12-31)20-26-7-2-3-10-30-26/h2-10,15-17H,11-14,18-20H2,1H3
• InChIKey: WEDISCVRPIUYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 1-(3-fluorobenzyl)-6-methyl-3-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.010721
• LogD (pH = 7.4): 3.6921258
• Log P: 4.100723
• 摩尔折射率: 134.1075 cm^3
• 极化性: 51.06831 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6