2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 785989
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N5/c19-11-15-10-13-4-1-2-6-16(13)22-18(15)23-9-3-5-14(12-23)17-20-7-8-21-17/h7-8,10,14H,1-6,9,12H2,(H,20,21)
• InChIKey: RAPPDCBABQGPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.47227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.09613
• LogD (pH = 7.4): 2.9165702
• Log P: 3.0705454
• 摩尔折射率: 90.4609 cm^3
• 极化性: 33.692734 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 2