3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 534200
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C26H30FN3O2/c1-18-14-23(32-2)9-11-24(18)29-26(31)12-5-19-4-3-13-30(16-19)17-22-8-6-20-15-21(27)7-10-25(20)28-22/h6-11,14-15,19H,3-5,12-13,16-17H2,1-2H3,(H,29,31)
• InChIKey: DBXWTHZJMZUBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(6-fluoro-2-quinolinyl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4839485
• LogD (pH = 7.4): 4.236804
• Log P: 4.8707576
• 摩尔折射率: 125.4789 cm^3
• 极化性: 49.03742 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6