{4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 383014
• 分子式: C21H25ClFNO2
• 平均质量: 377.8801032
• 单一同位素质量: 377.15578495
• SMILES: c1(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(CO)Cc1ccccc1Cl)F
• InChI: InChI=1S/C21H25ClFNO2/c1-26-18-6-7-20(23)17(12-18)14-24-10-8-21(15-25,9-11-24)13-16-4-2-3-5-19(16)22/h2-7,12,25H,8-11,13-15H2,1H3
• InChIKey: SXTFLJKMWSUGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9667485
• LogD (pH = 7.4): 3.6963587
• Log P: 4.238752
• 摩尔折射率: 103.7215 cm^3
• 极化性: 40.02892 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: -3.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5