4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 547360
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H20N4O3/c24-17-10-16(20-11-21-17)12-5-7-23(8-6-12)19(26)14-9-18(25)22-15-4-2-1-3-13(14)15/h1-4,10-12,14H,5-9H2,(H,22,25)(H,20,21,24)
• InChIKey: YPFALUGZJCAKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.720823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1482242
• LogD (pH = 7.4): 1.1482066
• Log P: 1.1482271
• 摩尔折射率: 97.3878 cm^3
• 极化性: 36.28584 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: -0.37
• LOG S: -2.76
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2