N-(2-methylquinolin-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 460580
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-8-19-20(24-16)5-2-6-21(19)25-22(27)26-12-9-18(10-13-26)28-15-17-4-3-11-23-14-17/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: OKFOLSCYCSOSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylquinolin-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylquinolin-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2-methylquinolin-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6944065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9343916
• LogD (pH = 7.4): 2.0797281
• Log P: 2.0817745
• 摩尔折射率: 108.8351 cm^3
• 极化性: 42.59023 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.73
• LOG S: -2.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4