1-(furan-2-ylmethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 845728
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N(C(=O)C1CCN(Cc2occc2)CC1)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)C1CCN(CC1)Cc1ccco1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21-6-5-19(24-21)15-26(14-17-3-1-9-23-13-17)22(28)18-7-10-25(11-8-18)16-20-4-2-12-29-20/h1-4,9,12-13,18-19H,5-8,10-11,14-16H2,(H,24,27)/t19-/m0/s1
• InChIKey: CJRJTIAEOYEVOW-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2376204
• LogD (pH = 7.4): -0.3925808
• Log P: 0.5038429
• 摩尔折射率: 109.4039 cm^3
• 极化性: 42.320564 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.25
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7