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

• ChemBase编号: 537459
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)C1CCN(C(=O)COC)CC1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(C(c1cc([nH]n1)c1ccccc1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(18-13-19(23-22-18)16-7-5-4-6-8-16)24(2)21(27)17-9-11-25(12-10-17)20(26)14-28-3/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,22,23)
• InChIKey: OYSULMKRZXTZJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2025384
• LogD (pH = 7.4): 1.2025458
• Log P: 1.2025821
• 摩尔折射率: 107.9956 cm^3
• 极化性: 42.55023 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6