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

• ChemBase编号: 516522
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: c1(c(c[nH]n1)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H31ClN4O2/c1-3-29-22(28)21-19(14-24-25-21)16-26(2)15-18-9-12-27(13-10-18)11-8-17-4-6-20(23)7-5-17/h4-7,14,18H,3,8-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: YXAIGGAZPPXENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.056505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6584607
• LogD (pH = 7.4): 1.4659437
• Log P: 3.4696856
• 摩尔折射率: 119.1315 cm^3
• 极化性: 45.52732 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.81
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8