1-(furan-2-ylmethyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 585228
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(Cc3occc3)CC2)C1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20-13-17(14-24(20)18-5-2-1-3-6-18)22-21(26)16-8-10-23(11-9-16)15-19-7-4-12-27-19/h1-7,12,16-17H,8-11,13-15H2,(H,22,26)
• InChIKey: ILWRWKKKHWRWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.126514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3650416
• LogD (pH = 7.4): 0.40581593
• Log P: 1.3663394
• 摩尔折射率: 101.9708 cm^3
• 极化性: 39.520115 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.15
• LOG S: -2.86
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5