N-[1-(1-cyclopentanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

• ChemBase编号: 562223
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C23H30N4O3/c1-30-21(17-7-3-2-4-8-17)22(28)25-20-11-14-24-27(20)19-12-15-26(16-13-19)23(29)18-9-5-6-10-18/h2-4,7-8,11,14,18-19,21H,5-6,9-10,12-13,15-16H2,1H3,(H,25,28)
• InChIKey: DUZQQVNLJGDLPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4129786
• LogD (pH = 7.4): 2.4130461
• Log P: 2.4130492
• 摩尔折射率: 126.2125 cm^3
• 极化性: 44.156887 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5