2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 550201
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)nc2c(cc1C#N)CCCC2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C22H24N4O2/c1-28-19-7-4-5-16(11-19)14-25-9-10-26(15-21(25)27)22-18(13-23)12-17-6-2-3-8-20(17)24-22/h4-5,7,11-12H,2-3,6,8-10,14-15H2,1H3
• InChIKey: WJIIMUXOAYVKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 18.462772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1491845
• LogD (pH = 7.4): 3.1539497
• Log P: 3.1540108
• 摩尔折射率: 108.2302 cm^3
• 极化性: 40.682037 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.66
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4