2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 602888
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(C(C(=O)N(CC2CCN(CC2)CCOC)C)N)c([nH]nc1C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C17H31N5O2/c1-12-15(13(2)20-19-12)16(18)17(23)21(3)11-14-5-7-22(8-6-14)9-10-24-4/h14,16H,5-11,18H2,1-4H3,(H,19,20)
• InChIKey: PFROYLDWVQXJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.927894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.455374
• LogD (pH = 7.4): -2.2257402
• Log P: -0.49508977
• 摩尔折射率: 96.7181 cm^3
• 极化性: 36.98578 Å^3
• 极化表面积: 87.48 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: 0.03
• LOG S: -3.0
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 7