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

• ChemBase编号: 444642
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-24-10-8-22-20(24)18(26)15-6-4-9-25(13-15)19-16(12-21)11-14-5-2-3-7-17(14)23-19/h8,10-11,15H,2-7,9,13H2,1H3
• InChIKey: RHRDQNCUTLSSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.564998
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0856998
• LogD (pH = 7.4): 3.1060846
• Log P: 3.1063492
• 摩尔折射率: 100.7969 cm^3
• 极化性: 37.44279 Å^3
• 极化表面积: 74.81 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.12
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3