ethyl 1-[(5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 559136
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)OCC)CCC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H31N5O4/c1-4-31-22(30)17-6-5-10-26(13-17)14-18-7-8-19(21(29)24-18)20(28)23-9-11-27-16(3)12-15(2)25-27/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: IBYGXMWINQECSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1H-pyridin-2-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)-6-oxo-1,6-dihydro-2-pyridinyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.16917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7140671
• LogD (pH = 7.4): -0.121658765
• Log P: 0.17698026
• 摩尔折射率: 130.4073 cm^3
• 极化性: 44.776142 Å^3
• 极化表面积: 105.56 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: 7
• 质子供体: 2
• Log P: 0.79
• LOG S: -5.24
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 7