N-(1-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 626601
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCC)ccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-5-28-19-8-6-7-17(15-19)16-25-13-10-18(11-14-25)26-20(9-12-23-26)24-21(27)22(2,3)4/h6-9,12,15,18H,5,10-11,13-14,16H2,1-4H3,(H,24,27)
• InChIKey: FUEMHOWTJKUMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-{1-[1-(3-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72536653
• LogD (pH = 7.4): 2.4945552
• Log P: 3.4780595
• 摩尔折射率: 124.0556 cm^3
• 极化性: 43.25923 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5