1-(2-methoxyacetyl)-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 476776
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)C1CCN(C(=O)COC)CC1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-12-17(14(3)21(5)19-12)13(2)20(4)18(24)15-7-9-22(10-8-15)16(23)11-25-6/h13,15H,7-11H2,1-6H3
• InChIKey: WOAHUSBLRZEHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14569008
• LogD (pH = 7.4): -0.14372303
• Log P: -0.14369789
• 摩尔折射率: 108.3862 cm^3
• 极化性: 36.931103 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5