3-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 614536
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1(c2ncc(C#N)cc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H31N5O/c1-2-25-11-3-4-19(25)16-24-21(27)8-6-17-9-12-26(13-10-17)20-7-5-18(14-22)15-23-20/h5,7,15,17,19H,2-4,6,8-13,16H2,1H3,(H,24,27)
• InChIKey: XRTBREZPKDBKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.681006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83588827
• LogD (pH = 7.4): 0.82449716
• Log P: 2.2782023
• 摩尔折射率: 108.6206 cm^3
• 极化性: 41.30127 Å^3
• 极化表面积: 72.26 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: 1
• Log P: 1.94
• LOG S: -3.82
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 7