N-({1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 356985
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C23H27N3O3/c1-2-28-20-9-10-21-18(13-20)7-8-19(25-21)16-26-11-3-5-17(15-26)14-24-23(27)22-6-4-12-29-22/h4,6-10,12-13,17H,2-3,5,11,14-16H2,1H3,(H,24,27)
• InChIKey: ZBWMRUCENVOCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(6-ethoxy-2-quinolinyl)methyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59435654
• LogD (pH = 7.4): 2.3065495
• Log P: 2.7995088
• 摩尔折射率: 111.8178 cm^3
• 极化性: 44.285275 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5