1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one

• ChemBase编号: 547531
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C2CN(C(=O)CN3C(=O)CCC3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)11-12-21-10-7-19-18(21)15-5-3-8-22(13-15)17(25)14-23-9-4-6-16(23)24/h7,10,15H,3-6,8-9,11-14H2,1-2H3
• InChIKey: LGKKIHZLAIBPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• 别名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.472183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.049799
• LogD (pH = 7.4): -2.0943248
• Log P: -0.5650155
• 摩尔折射率: 96.8083 cm^3
• 极化性: 37.18724 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6