N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 791929
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N(Cc1occc1)CCO)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C20H26N2O3/c23-13-12-22(16-19-5-4-14-25-19)20(24)18-8-6-17(7-9-18)15-21-10-2-1-3-11-21/h4-9,14,23H,1-3,10-13,15-16H2
• InChIKey: XBXHMOKLIUCSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0137237
• LogD (pH = 7.4): 0.6053035
• Log P: 2.157619
• 摩尔折射率: 98.9103 cm^3
• 极化性: 37.601715 Å^3
• 极化表面积: 56.92 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: 2.54
• LOG S: -3.86
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7