3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 865836
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C25H28FN3O2/c1-31-22-6-3-5-20(16-22)27-24(30)11-8-18-12-14-29(15-13-18)17-21-10-9-19-4-2-7-23(26)25(19)28-21/h2-7,9-10,16,18H,8,11-15,17H2,1H3,(H,27,30)
• InChIKey: MAFMQEPVSFJKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0686572
• LogD (pH = 7.4): 3.7824333
• Log P: 4.2793827
• 摩尔折射率: 120.5147 cm^3
• 极化性: 47.27816 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: 4.32
• LOG S: -5.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6