{1-[(6-fluoroquinolin-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 656740
• 分子式: C25H29FN2O
• 平均质量: 392.5089632
• 单一同位素质量: 392.22639178
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H29FN2O/c26-22-9-11-24-21(17-22)8-10-23(27-24)18-28-15-13-25(19-29,14-16-28)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,29H,4,7,12-16,18-19H2
• InChIKey: NLLWABQRONNDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5707526
• LogD (pH = 7.4): 4.3170433
• Log P: 4.9206424
• 摩尔折射率: 115.0546 cm^3
• 极化性: 45.974094 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.11
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7