1-(3-{[4-(piperidin-3-yl)phenyl]formamido}propyl)piperidine-4-carboxamide

• ChemBase编号: 441694
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H32N4O2/c22-20(26)17-8-13-25(14-9-17)12-2-11-24-21(27)18-6-4-16(5-7-18)19-3-1-10-23-15-19/h4-7,17,19,23H,1-3,8-15H2,(H2,22,26)(H,24,27)
• InChIKey: RLYZNTVIWVGTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(piperidin-3-yl)phenyl]formamido}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-{[4-(piperidin-3-yl)phenyl]formamido}propyl)piperidine-4-carboxamide
• 别名: 1-{3-[(4-piperidin-3-ylbenzoyl)amino]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.124245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.80045
• LogD (pH = 7.4): -3.459255
• Log P: 0.5753531
• 摩尔折射率: 108.4657 cm^3
• 极化性: 41.6657 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.65
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7