3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 436133
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c1-12-21-17(10-18(25)22-12)14-6-4-8-24(11-14)20(27)15-9-13-5-2-3-7-16(13)23-19(15)26/h9-10,14H,2-8,11H2,1H3,(H,23,26)(H,21,22,25)
• InChIKey: RSFVFRNLMJNLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.925033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7450829
• LogD (pH = 7.4): 1.7449768
• Log P: 1.7450961
• 摩尔折射率: 102.9759 cm^3
• 极化性: 38.309814 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2