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

• ChemBase编号: 751187
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O3/c24-17-9-16(20-11-21-17)13-5-3-7-23(10-13)19(26)14-8-12-4-1-2-6-15(12)22-18(14)25/h8-9,11,13H,1-7,10H2,(H,22,25)(H,20,21,24)
• InChIKey: XZUOHYLJDPNZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.893579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1176708
• LogD (pH = 7.4): 1.1175497
• Log P: 1.1176753
• 摩尔折射率: 98.3515 cm^3
• 极化性: 36.549217 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: -0.64
• LOG S: -2.55
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2