3-[(4-ethylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 850880
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CC=C)CN1CCN(CC1)CC
• Canonical SMILES: C=CCn1c(=O)c(CN2CCN(CC2)CC)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C22H29N3O/c1-3-8-25-21-15-18-7-5-6-17(18)13-19(21)14-20(22(25)26)16-24-11-9-23(4-2)10-12-24/h3,13-15H,1,4-12,16H2,2H3
• InChIKey: JMZXYMQEKFZAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-allyl-3-[(4-ethyl-1-piperazinyl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31175125
• LogD (pH = 7.4): 2.0544405
• Log P: 3.2275972
• 摩尔折射率: 109.0963 cm^3
• 极化性: 41.312267 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.1
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4