N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 454014
• 分子式: C17H27N5O5
• 平均质量: 381.42678
• 单一同位素质量: 381.20121899
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2nonc2C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C17H27N5O5/c1-13-17(20-27-19-13)26-9-4-18-16(24)14-2-3-15(23)22(12-14)6-5-21-7-10-25-11-8-21/h14H,2-12H2,1H3,(H,18,24)
• InChIKey: UTNXGMDRZRJTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.932867
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2369676
• LogD (pH = 7.4): -1.3917603
• Log P: -1.3571125
• 摩尔折射率: 97.4818 cm^3
• 极化性: 37.00943 Å^3
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.19
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 8