N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 409555
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(NCC(c1c(F)cccc1)O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCC(c1ccccc1F)O
• InChI: InChI=1S/C21H25FN2O2/c22-19-7-3-2-6-18(19)20(25)14-23-21(26)17-10-8-16(9-11-17)15-24-12-4-1-5-13-24/h2-3,6-11,20,25H,1,4-5,12-15H2,(H,23,26)
• InChIKey: IRGQHKGITDIZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.709165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09804936
• LogD (pH = 7.4): 1.5186456
• Log P: 3.0761652
• 摩尔折射率: 101.5093 cm^3
• 极化性: 38.54529 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6