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

• ChemBase编号: 640495
• 分子式: C25H35FN4O
• 平均质量: 426.5700032
• 单一同位素质量: 426.27948998
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C25H35FN4O/c1-2-30-14-4-6-22(30)17-27-24(31)11-8-19-12-15-29(16-13-19)18-21-10-9-20-5-3-7-23(26)25(20)28-21/h3,5,7,9-10,19,22H,2,4,6,8,11-18H2,1H3,(H,27,31)
• InChIKey: NCDHKELAJMIGLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.91212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0638473
• LogD (pH = 7.4): 1.3098539
• Log P: 3.2605023
• 摩尔折射率: 122.472 cm^3
• 极化性: 48.871185 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7