1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase编号: 322474
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2c(ncc2)C(C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H35N5O3/c1-17(2)20-22-7-9-25(20)8-3-6-23-21(28)18-4-5-19(27)26(16-18)11-10-24-12-14-29-15-13-24/h7,9,17-18H,3-6,8,10-16H2,1-2H3,(H,23,28)
• InChIKey: JXGCQEJVASZUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.749747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8336908
• LogD (pH = 7.4): -0.17518029
• Log P: 0.01763844
• 摩尔折射率: 112.102 cm^3
• 极化性: 43.413578 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8