3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 371890
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2/c1-22-16-7-3-2-5-13(16)11-15(18(22)24)19(25)23-10-4-6-14(12-23)17-20-8-9-21-17/h8-9,11,14H,2-7,10,12H2,1H3,(H,20,21)
• InChIKey: JLLUDNXKSBRZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09117397
• LogD (pH = 7.4): 0.8044678
• Log P: 0.8471941
• 摩尔折射率: 97.0935 cm^3
• 极化性: 36.36435 Å^3
• 极化表面积: 69.3 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: 0.44
• LOG S: -2.06
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2