4-hydroxy-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 419272
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nc(cc2O)CN2CCC(Oc3ncccn3)CC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21N5O3/c21-19(27)13-2-3-17-16(10-13)18(26)11-14(24-17)12-25-8-4-15(5-9-25)28-20-22-6-1-7-23-20/h1-3,6-7,10-11,15H,4-5,8-9,12H2,(H2,21,27)(H,24,26)
• InChIKey: QCVMGFNUYNVSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.602083
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.020732064
• LogD (pH = 7.4): 1.0408432
• Log P: 1.108331
• 摩尔折射率: 103.6536 cm^3
• 极化性: 40.712914 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 5