1-cyclopentanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase编号: 835784
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCNc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c24-18(22-11-10-21-17-6-3-9-20-14-17)15-7-12-23(13-8-15)19(25)16-4-1-2-5-16/h3,6,9,14-16,21H,1-2,4-5,7-8,10-13H2,(H,22,24)
• InChIKey: WHVNFAJMOAGGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-ylamino)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(3-pyridinylamino)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.648893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3561778
• LogD (pH = 7.4): 0.6272856
• Log P: 0.632668
• 摩尔折射率: 98.0872 cm^3
• 极化性: 37.318893 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.9
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6