N-(1-carbamoylcyclopentyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 371333
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(oc(C(=O)NC2(C(=O)N)CCCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NC1(CCCC1)C(=O)N)N1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c1-13(21-11-5-2-6-12-21)14-7-8-15(24-14)16(22)20-18(17(19)23)9-3-4-10-18/h7-8,13H,2-6,9-12H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: QSMAVXWMZQABLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.633827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0090907
• LogD (pH = 7.4): 0.75840247
• Log P: 1.4900376
• 摩尔折射率: 91.7648 cm^3
• 极化性: 35.27025 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5