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

• ChemBase编号: 777279
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: N1(c2ncccc2Cl)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C20H31ClN4O/c1-2-24-12-4-5-17(24)15-23-19(26)8-7-16-9-13-25(14-10-16)20-18(21)6-3-11-22-20/h3,6,11,16-17H,2,4-5,7-10,12-15H2,1H3,(H,23,26)
• InChIKey: BZAGDEASNZTASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15286654
• LogD (pH = 7.4): 1.5715593
• Log P: 3.0261507
• 摩尔折射率: 107.7038 cm^3
• 极化性: 41.357 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7