N-({1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 408070
• 分子式: C21H24ClFN2O3
• 平均质量: 406.8782632
• 单一同位素质量: 406.14594854
• SMILES: c1(c(cc(cc1OC)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)CNC(=O)c2ccc(cc2)F)cc(c1O)Cl
• InChI: InChI=1S/C21H24ClFN2O3/c1-28-19-10-15(9-18(22)20(19)26)13-25-8-2-3-14(12-25)11-24-21(27)16-4-6-17(23)7-5-16/h4-7,9-10,14,26H,2-3,8,11-13H2,1H3,(H,24,27)
• InChIKey: LXXJMZCPDFQMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 8.586059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6010643
• LogD (pH = 7.4): 3.1740904
• Log P: 3.307692
• 摩尔折射率: 108.2813 cm^3
• 极化性: 41.151943 Å^3
• 极化表面积: 61.8 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: 3.46
• LOG S: -4.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5