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

• ChemBase编号: 491548
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)n[nH]cc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc[nH]n1)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)14-26(22(27)20-8-11-23-24-20)15-18-9-12-25(13-10-18)16-19-6-4-5-7-21(19)28-3/h4-8,11,17-18H,9-10,12-16H2,1-3H3,(H,23,24)
• InChIKey: DRCPBCPSZSEOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.325274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46608385
• LogD (pH = 7.4): 2.2303283
• Log P: 3.1447995
• 摩尔折射率: 113.3343 cm^3
• 极化性: 43.142525 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8