N-ethyl-5-[1-(piperidin-1-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 679688
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)C(N1CCCCC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O2/c1-3-22(15-17-9-11-21-12-10-17)20(24)19-8-7-18(25-19)16(2)23-13-5-4-6-14-23/h7-12,16H,3-6,13-15H2,1-2H3
• InChIKey: VVJLLPFIAADCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[1-(piperidin-1-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-[1-(piperidin-1-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-ethyl-5-(1-piperidin-1-ylethyl)-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2836475
• LogD (pH = 7.4): 1.5916731
• Log P: 2.3234327
• 摩尔折射率: 99.506 cm^3
• 极化性: 37.931877 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.34
• LOG S: -2.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6