1-(furan-2-ylmethyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 679734
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(Cc3occc3)CC2)C1)c1cc(ccc1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CC(=O)N(C1)c1cccc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-4-2-5-19(12-16)25-14-18(13-21(25)26)23-22(27)17-7-9-24(10-8-17)15-20-6-3-11-28-20/h2-6,11-12,17-18H,7-10,13-15H2,1H3,(H,23,27)
• InChIKey: ZZTGGATWYUVJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85162026
• LogD (pH = 7.4): 0.9192373
• Log P: 1.8797609
• 摩尔折射率: 107.012 cm^3
• 极化性: 41.283035 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: 1.61
• LOG S: -3.36
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5