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

• ChemBase编号: 476520
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-21(17-7-3-2-4-8-17)22(27)24-20-11-14-23-26(20)19-12-15-25(16-13-19)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,24,27)
• InChIKey: HKGGRJKXIJZXHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.708108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5488976
• LogD (pH = 7.4): 0.60400313
• Log P: 2.8719232
• 摩尔折射率: 121.7533 cm^3
• 极化性: 42.54369 Å^3
• 极化表面积: 59.39 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: 2.3
• LOG S: -4.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5