3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 612708
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CN1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: C=CCn1c(=O)c(CN2CCC(CC2)N2CCN(CC2)CC)cc2c1ccc(c2)C
• InChI: InChI=1S/C25H36N4O/c1-4-10-29-24-7-6-20(3)17-21(24)18-22(25(29)30)19-27-11-8-23(9-12-27)28-15-13-26(5-2)14-16-28/h4,6-7,17-18,23H,1,5,8-16,19H2,2-3H3
• InChIKey: NHYCMKSBJAGRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]methyl}-6-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): -2.9335678
• LogD (pH = 7.4): 0.3411912
• Log P: 2.7601392
• 摩尔折射率: 126.7074 cm^3
• 极化性: 48.45309 Å^3
• 极化表面积: 30.03 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: 1.97
• LOG S: -1.53
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5