2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 472826
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c21-14-17-13-16-5-1-2-6-18(16)22-19(17)23-11-7-15(8-12-23)20(25)24-9-3-4-10-24/h13,15H,1-12H2
• InChIKey: LGMRVDAUALFITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7535424
• LogD (pH = 7.4): 2.7595813
• Log P: 2.7596588
• 摩尔折射率: 98.9617 cm^3
• 极化性: 37.051994 Å^3
• 极化表面积: 60.23 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: 0
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2