N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 688025
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-15(25-13-5-2-6-14-25)18-9-10-19(27-18)21(26)22-12-11-20-23-16-7-3-4-8-17(16)24-20/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ZHHVAVZBXGICKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.802396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17034443
• LogD (pH = 7.4): 1.8201529
• Log P: 2.5570583
• 摩尔折射率: 104.9545 cm^3
• 极化性: 41.310852 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6