N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-hydroxy-3-methoxybenzamide

• ChemBase编号: 558203
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-10-4-8-16(19(18)24)20(25)22-15-7-5-11-23(13-15)12-14-6-2-3-9-17(14)21/h2-4,6,8-10,15,24H,5,7,11-13H2,1H3,(H,22,25)
• InChIKey: LANOLISOIGLTCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.741192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0344949
• LogD (pH = 7.4): 3.407843
• Log P: 3.4670923
• 摩尔折射率: 98.5365 cm^3
• 极化性: 37.39464 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5