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

• ChemBase编号: 434809
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(NCC(c1ccc(cc1)F)O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(c1ccc(cc1)F)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H25FN2O2/c22-19-10-8-17(9-11-19)20(25)14-23-21(26)18-6-4-16(5-7-18)15-24-12-2-1-3-13-24/h4-11,20,25H,1-3,12-15H2,(H,23,26)
• InChIKey: FTZJOLCPCLAEIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09804949
• LogD (pH = 7.4): 1.5186454
• Log P: 3.0761652
• 摩尔折射率: 101.5093 cm^3
• 极化性: 38.5455 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