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

• ChemBase编号: 639386
• 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(c(cc2)OC)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-14-17(6-7-19(16)28-5)15-25-12-9-18(10-13-25)26-20(8-11-23-26)24-21(27)22(2,3)4/h6-8,11,14,18H,9-10,12-13,15H2,1-5H3,(H,24,27)
• InChIKey: ZYXHNFYOLHYELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7801182
• LogD (pH = 7.4): 2.5355022
• Log P: 3.634673
• 摩尔折射率: 124.3482 cm^3
• 极化性: 43.182835 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: 3.18
• LOG S: -5.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5