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

• ChemBase编号: 375405
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2c(ncc2)CC)C1)CCN(C)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-16-19-9-11-22(16)10-5-8-20-18(25)15-6-7-17(24)23(14-15)13-12-21(2)3/h9,11,15H,4-8,10,12-14H2,1-3H3,(H,20,25)
• InChIKey: JDYSUJPSRCSNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.828583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1559954
• LogD (pH = 7.4): -1.6042342
• Log P: -0.3068474
• 摩尔折射率: 98.453 cm^3
• 极化性: 37.91333 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7