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

• ChemBase编号: 337086
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(C#N)cccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H31N5O/c1-2-25-12-4-6-19(25)16-24-20(27)8-7-17-9-13-26(14-10-17)21-18(15-22)5-3-11-23-21/h3,5,11,17,19H,2,4,6-10,12-14,16H2,1H3,(H,24,27)
• InChIKey: UMERTMGQIPWFSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8363514
• LogD (pH = 7.4): 0.8244917
• Log P: 2.2782023
• 摩尔折射率: 108.6206 cm^3
• 极化性: 41.303223 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: 1.7
• LOG S: -3.61
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 7