N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 375225
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC1CCN(Cc3occc3)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O3/c25-10-9-24-14-21-18-12-15(3-4-19(18)24)20(26)22-16-5-7-23(8-6-16)13-17-2-1-11-27-17/h1-4,11-12,14,16,25H,5-10,13H2,(H,22,26)
• InChIKey: FXOHTZSQXPAWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.670603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7945502
• LogD (pH = 7.4): 0.0253606
• Log P: 0.6789203
• 摩尔折射率: 102.5872 cm^3
• 极化性: 40.00309 Å^3
• 极化表面积: 83.53 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.2
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6