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

• ChemBase编号: 554055
• 分子式: C20H23ClFNO
• 平均质量: 347.8541232
• 单一同位素质量: 347.14522026
• SMILES: N1(Cc2c(F)cccc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClFNO/c21-18-7-5-16(6-8-18)13-20(15-24)9-11-23(12-10-20)14-17-3-1-2-4-19(17)22/h1-8,24H,9-15H2
• InChIKey: OMXJHCQYXHDREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7715988
• LogD (pH = 7.4): 3.5456738
• Log P: 4.396423
• 摩尔折射率: 97.2583 cm^3
• 极化性: 37.499947 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.95
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5