1-(2-methoxyethyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 644442
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C14H22N4O3/c1-10-7-12(17-16-10)8-15-14(20)11-3-4-13(19)18(9-11)5-6-21-2/h7,11H,3-6,8-9H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: HGGWPBLZCLFMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.908599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85342944
• LogD (pH = 7.4): -0.85326654
• Log P: -0.85326433
• 摩尔折射率: 78.5314 cm^3
• 极化性: 29.758068 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.74
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6