1-{2-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 633759
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(=O)C)CCC(N2CCC(CCN3C(=O)CCC3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C18H31N3O2/c1-15(22)19-13-7-17(8-14-19)20-10-4-16(5-11-20)6-12-21-9-2-3-18(21)23/h16-17H,2-14H2,1H3
• InChIKey: RVAKZNKVVOLMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(1'-acetyl-1,4'-bipiperidin-4-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.658144
• LogD (pH = 7.4): -2.4592862
• Log P: -0.24821095
• 摩尔折射率: 91.824 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4