6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 468199
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: C=CCn1c(=O)c(CN2CCN(CC2)c2ccccc2)cc2c1ccc(c2)C
• InChI: InChI=1S/C24H27N3O/c1-3-11-27-23-10-9-19(2)16-20(23)17-21(24(27)28)18-25-12-14-26(15-13-25)22-7-5-4-6-8-22/h3-10,16-17H,1,11-15,18H2,2H3
• InChIKey: UNTRWDXXJPAUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-6-methyl-3-[(4-phenyl-1-piperazinyl)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.985373
• LogD (pH = 7.4): 3.717402
• Log P: 4.2676454
• 摩尔折射率: 117.0062 cm^3
• 极化性: 43.977863 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.12
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5