N-(1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 383300
• 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)C2(c3ccc(cc3)OC)CCCC2)CC1)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C23H30N4O3/c1-17(28)25-21-9-14-24-27(21)19-10-15-26(16-11-19)22(29)23(12-3-4-13-23)18-5-7-20(30-2)8-6-18/h5-9,14,19H,3-4,10-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: GSOGLZPOMAKMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-[1-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1828127
• LogD (pH = 7.4): 2.182887
• Log P: 2.1828883
• 摩尔折射率: 126.4604 cm^3
• 极化性: 44.143673 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4