N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 864190
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C22H34N4O3/c1-3-25-10-4-5-19(25)15-23-20(27)7-6-17-8-11-26(12-9-17)22(29)18-13-16(2)24-21(28)14-18/h13-14,17,19H,3-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: CFBCJJBCAJQZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.970132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.855111
• LogD (pH = 7.4): -1.1952282
• Log P: 0.25842926
• 摩尔折射率: 115.735 cm^3
• 极化性: 43.74093 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.22
• LOG S: -3.26
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7