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

• ChemBase编号: 589925
• 分子式: C21H25ClFNO2
• 平均质量: 377.8801032
• 单一同位素质量: 377.15578495
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1F)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClFNO2/c1-26-19-7-4-17(20(23)12-19)14-24-10-8-21(15-25,9-11-24)13-16-2-5-18(22)6-3-16/h2-7,12,25H,8-11,13-15H2,1H3
• InChIKey: OJWFISVKKJHOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9057318
• LogD (pH = 7.4): 3.6487374
• Log P: 4.238752
• 摩尔折射率: 103.7215 cm^3
• 极化性: 40.02586 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.02
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5