2-{3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 635091
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1nn(c(c1)C)CC(=O)NC
• InChI: InChI=1S/C17H28N4O4/c1-13-9-14(19-21(13)10-15(23)18-2)16(24)20-7-4-5-17(11-20,12-22)6-8-25-3/h9,22H,4-8,10-12H2,1-3H3,(H,18,23)
• InChIKey: NSUNVHMRRMPPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.701881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85719115
• LogD (pH = 7.4): -0.85718817
• Log P: -0.8571881
• 摩尔折射率: 105.4817 cm^3
• 极化性: 35.713722 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.65
• LOG S: -0.82
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7