{4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 359995
• 分子式: C18H20ClFN2O
• 平均质量: 334.8156032
• 单一同位素质量: 334.12481917
• SMILES: N1(c2ncccc2F)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClFN2O/c19-15-5-3-14(4-6-15)12-18(13-23)7-10-22(11-8-18)17-16(20)2-1-9-21-17/h1-6,9,23H,7-8,10-13H2
• InChIKey: GJRPFJWKRYNGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9227371
• LogD (pH = 7.4): 3.9396353
• Log P: 3.9398553
• 摩尔折射率: 91.3008 cm^3
• 极化性: 34.403816 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.89
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4