2-{4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 767109
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)CCN2CCN(c3c(C#N)cccn3)CC2)c2c(CCC1)cccc2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c23-17-19-6-3-10-24-22(19)26-15-13-25(14-16-26)12-9-21(28)27-11-4-7-18-5-1-2-8-20(18)27/h1-3,5-6,8,10H,4,7,9,11-16H2
• InChIKey: NQJNQSIQGYBDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.84494
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8003983
• LogD (pH = 7.4): 2.376504
• Log P: 2.6591117
• 摩尔折射率: 110.5027 cm^3
• 极化性: 41.67574 Å^3
• 极化表面积: 63.47 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: 2.33
• LOG S: -4.19
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4