N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 552524
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)COC)CCC1)C)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H30N4O3/c1-5-22-14(3)16(13(2)20-22)8-9-19-18(24)15-7-6-10-21(11-15)17(23)12-25-4/h15H,5-12H2,1-4H3,(H,19,24)
• InChIKey: QTVFIUQTPLQTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.641924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015091922
• LogD (pH = 7.4): 0.01739816
• Log P: 0.017427644
• 摩尔折射率: 108.4203 cm^3
• 极化性: 36.932972 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7