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

• ChemBase编号: 422247
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H25N5/c1-15-22-8-10-24(15)13-16-5-4-9-25(14-16)20-18(12-21)11-17-6-2-3-7-19(17)23-20/h8,10-11,16H,2-7,9,13-14H2,1H3
• InChIKey: WFSWWUVKDPYAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-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): 2.161958
• LogD (pH = 7.4): 2.936408
• Log P: 3.180652
• 摩尔折射率: 99.9556 cm^3
• 极化性: 37.296055 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3