N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 835717
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)NCC(=O)C(C)(C)C)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: O=C(C(C)(C)C)CNC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O3/c1-20(2,3)18(25)14-24-19(26)21(8-11-22-12-9-21)27-16-6-7-17-15(13-16)5-4-10-23-17/h4-7,10,13,22H,8-9,11-12,14H2,1-3H3,(H,24,26)
• InChIKey: YNQPFPQVHWZERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.796155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87785167
• LogD (pH = 7.4): 0.26155823
• Log P: 2.3469965
• 摩尔折射率: 102.7803 cm^3
• 极化性: 41.795937 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6