ethyl 4-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 587094
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(c(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H38N4O3/c1-5-32-25(30)24-22(14-26-27-24)18-29(15-19(2)3)16-20-10-12-28(13-11-20)17-21-8-6-7-9-23(21)31-4/h6-9,14,19-20H,5,10-13,15-18H2,1-4H3,(H,26,27)
• InChIKey: AIZDYLGNKHGFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.027585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1096113
• LogD (pH = 7.4): 1.2089391
• Log P: 3.6891885
• 摩尔折射率: 129.7791 cm^3
• 极化性: 49.941715 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.82
• LOG S: -2.91
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8