1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 738831
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-3-4-15-12-16(5-6-17(15)21-13)20(25)7-9-23(10-8-20)19(24)18-11-14(2)22-26-18/h3-6,12,18,25H,7-11H2,1-2H3
• InChIKey: IQXJBYHTSCNUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.944565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86605126
• LogD (pH = 7.4): 1.0154933
• Log P: 1.0177374
• 摩尔折射率: 96.8239 cm^3
• 极化性: 38.901077 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2