1-[2-(dimethylamino)ethyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 490336
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCCn2c(ncc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCn1ccnc1C)C
• InChI: InChI=1S/C16H27N5O2/c1-13-17-6-8-20(13)9-7-18-16(23)14-4-5-15(22)21(12-14)11-10-19(2)3/h6,8,14H,4-5,7,9-12H2,1-3H3,(H,18,23)
• InChIKey: UWWDDVGMYJDJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.691746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.933717
• LogD (pH = 7.4): -2.4080775
• Log P: -1.067343
• 摩尔折射率: 88.9607 cm^3
• 极化性: 34.239548 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.88
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6