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

• ChemBase编号: 597268
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H24N4O3/c1-23-10-8-21-18(23)17(25)14-6-4-9-24(12-14)20(27)15-11-13-5-2-3-7-16(13)22-19(15)26/h8,10-11,14H,2-7,9,12H2,1H3,(H,22,26)
• InChIKey: RIRINHSOVIEFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6431289
• LogD (pH = 7.4): 0.65900826
• Log P: 0.6593217
• 摩尔折射率: 102.5328 cm^3
• 极化性: 38.21255 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3