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

• ChemBase编号: 574476
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-31-23(19-9-3-2-4-10-19)24(30)26-21-11-14-25-28(21)20-12-15-27(16-13-20)22(29)17-18-7-5-6-8-18/h2-4,9-11,14,18,20,23H,5-8,12-13,15-17H2,1H3,(H,26,30)
• InChIKey: AIOCHPBBVIZSLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.99578 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
• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6015801
• LogD (pH = 7.4): 2.6016476
• Log P: 2.6016507
• 摩尔折射率: 130.7876 cm^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.8