{1-[(4-chloro-3-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 524541
• 分子式: C20H22ClF2NO
• 平均质量: 365.8445864
• 单一同位素质量: 365.13579845
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)F)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22ClF2NO/c21-18-7-4-16(10-19(18)23)12-24-9-1-8-20(13-24,14-25)11-15-2-5-17(22)6-3-15/h2-7,10,25H,1,8-9,11-14H2
• InChIKey: KLYGMURCXYMURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-chloro-3-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-chloro-3-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(4-chloro-3-fluorobenzyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6577868
• LogD (pH = 7.4): 4.313676
• Log P: 4.6950326
• 摩尔折射率: 97.3207 cm^3
• 极化性: 37.218216 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: -4.28
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5