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

• ChemBase编号: 317609
• 分子式: C22H40N4O2
• 平均质量: 392.5786
• 单一同位素质量: 392.31512654
• SMILES: N1(C(=O)C)CCC(N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H40N4O2/c1-3-24-12-4-5-21(24)17-23-22(28)7-6-19-8-13-26(14-9-19)20-10-15-25(16-11-20)18(2)27/h19-21H,3-17H2,1-2H3,(H,23,28)
• InChIKey: SHSIMDTUAJRITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-(1'-acetyl-1,4'-bipiperidin-4-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.08816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.126883
• LogD (pH = 7.4): -3.3157887
• Log P: 0.4079012
• 摩尔折射率: 113.9662 cm^3
• 极化性: 44.53195 Å^3
• 极化表面积: 55.89 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: 0.3
• LOG S: -1.48
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6