5-chloro-4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 359121
• 分子式: C21H25ClFNO3
• 平均质量: 393.8795032
• 单一同位素质量: 393.15069957
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1Cl)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25ClFNO3/c1-27-20-9-16(18(22)10-19(20)26)12-24-8-2-7-21(13-24,14-25)11-15-3-5-17(23)6-4-15/h3-6,9-10,25-26H,2,7-8,11-14H2,1H3
• InChIKey: QDSQAMLKBUJIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 5-chloro-4-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.198419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9905691
• LogD (pH = 7.4): 3.655658
• Log P: 3.9007108
• 摩尔折射率: 105.5484 cm^3
• 极化性: 40.65918 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -3.33
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5