5-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 728410
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2CN(C(=O)CC2)CCOC)CC1)CC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H29N5O4/c1-3-23-16(19-20-18(23)26)13-6-8-21(9-7-13)17(25)14-4-5-15(24)22(12-14)10-11-27-2/h13-14H,3-12H2,1-2H3,(H,20,26)
• InChIKey: QZUPPZJXKWLNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6222012
• LogD (pH = 7.4): -0.6225085
• Log P: -0.6221966
• 摩尔折射率: 99.0497 cm^3
• 极化性: 37.984943 Å^3
• 极化表面积: 94.55 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.99
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 6