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

• ChemBase编号: 485330
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)COCC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C24H36N4O3/c1-6-31-17-19-15-18(7-8-21(19)30-5)16-27-13-10-20(11-14-27)28-22(9-12-25-28)26-23(29)24(2,3)4/h7-9,12,15,20H,6,10-11,13-14,16-17H2,1-5H3,(H,26,29)
• InChIKey: IQJZBPMDQZDHBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7275457
• LogD (pH = 7.4): 2.5016744
• Log P: 3.3538363
• 摩尔折射率: 135.6227 cm^3
• 极化性: 47.628864 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.51
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6