1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 586731
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: N1(CC(C(=O)N)CCC1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)C(=O)N)CCCCc1ccccc1
• InChI: InChI=1S/C28H38N4O2/c29-28(34)23-10-6-18-32(21-23)26-16-19-31(20-17-26)25-14-12-24(13-15-25)30-27(33)11-5-4-9-22-7-2-1-3-8-22/h1-3,7-8,12-15,23,26H,4-6,9-11,16-21H2,(H2,29,34)(H,30,33)
• InChIKey: BMGDFANPXOHSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: 1'-{4-[(5-phenylpentanoyl)amino]phenyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.707311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4859835
• LogD (pH = 7.4): 1.4979103
• Log P: 3.9359274
• 摩尔折射率: 139.3757 cm^3
• 极化性: 52.93183 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.21
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9