2-(4-methoxyphenyl)-N-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 835441
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)11-19-13-21(26-25-19)23(29)27-10-4-5-18(15-27)14-24-22(28)12-17-6-8-20(30-3)9-7-17/h6-9,13,16,18H,4-5,10-12,14-15H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: QVEZEYLDGISDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.752952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2676282
• LogD (pH = 7.4): 2.2658906
• Log P: 2.2677677
• 摩尔折射率: 117.5926 cm^3
• 极化性: 44.59255 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.06
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6