4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 708772
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(nc(cc2O)CN2CC(c3ccccc3)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-22(27)16-8-9-20-19(11-16)21(26)12-18(24-20)14-25-10-4-7-17(13-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H2,23,27)(H,24,26)
• InChIKey: JIEXCQHFQWWRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(3-phenylpiperidin-1-yl)methyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.616247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61330956
• LogD (pH = 7.4): 2.368669
• Log P: 2.9065316
• 摩尔折射率: 105.7677 cm^3
• 极化性: 41.76296 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4