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

• ChemBase编号: 483072
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(C(=O)NCCNc2cnccc2)CCCC1)CC
• Canonical SMILES: CCN1CCCCC1C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C15H24N4O/c1-2-19-11-4-3-7-14(19)15(20)18-10-9-17-13-6-5-8-16-12-13/h5-6,8,12,14,17H,2-4,7,9-11H2,1H3,(H,18,20)
• InChIKey: BBJZMQNHQITNTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2441363
• LogD (pH = 7.4): -0.20305115
• Log P: 0.56084317
• 摩尔折射率: 81.5534 cm^3
• 极化性: 30.990583 Å^3
• 极化表面积: 57.26 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: -0.43
• LOG S: -2.16
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6