N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 549475
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(oc(C(=O)NCCC(=O)N2CCCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-15(21-11-3-2-4-12-21)16-7-8-17(25-16)19(24)20-10-9-18(23)22-13-5-6-14-22/h7-8,15H,2-6,9-14H2,1H3,(H,20,24)
• InChIKey: JQCPUTGQRJNNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-(1-piperidin-1-ylethyl)-2-furamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.900202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.503348
• LogD (pH = 7.4): 0.26429507
• Log P: 0.9973509
• 摩尔折射率: 97.3456 cm^3
• 极化性: 37.106415 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.26
• LOG S: -2.81
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6