2-methoxy-N-{1-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 365024
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCOC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H28N4O3/c1-26-15-14-23-12-9-17(10-13-23)24-18(8-11-21-24)22-20(25)19(27-2)16-6-4-3-5-7-16/h3-8,11,17,19H,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: UPKSPQDSWHWVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-{1-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.512887
• LogD (pH = 7.4): 0.20876427
• Log P: 1.4702457
• 摩尔折射率: 116.3836 cm^3
• 极化性: 40.288094 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8