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

• ChemBase编号: 403491
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccccc1F
• InChI: InChI=1S/C22H26FNO3/c1-27-21(26)18-9-7-17(8-10-18)14-24-12-4-11-22(15-24,16-25)13-19-5-2-3-6-20(19)23/h2-3,5-10,25H,4,11-16H2,1H3
• InChIKey: OYAQRMRASBVRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3570223
• LogD (pH = 7.4): 3.1305008
• Log P: 3.9517627
• 摩尔折射率: 104.3248 cm^3
• 极化性: 40.064556 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6