{1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 409222
• 分子式: C20H22ClF2NO
• 平均质量: 365.8445864
• 单一同位素质量: 365.13579845
• SMILES: c1(CN2CC(Cc3c(F)cccc3)(CO)CCC2)c(F)cccc1Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(F)cccc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C20H22ClF2NO/c21-17-6-3-8-19(23)16(17)12-24-10-4-9-20(13-24,14-25)11-15-5-1-2-7-18(15)22/h1-3,5-8,25H,4,9-14H2
• InChIKey: ACVPYICRJIHCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2-chloro-6-fluorobenzyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1425452
• LogD (pH = 7.4): 4.5362396
• Log P: 4.6950326
• 摩尔折射率: 97.3207 cm^3
• 极化性: 37.201294 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: 4.64
• LOG S: -3.84
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5