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

• ChemBase编号: 716578
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN4O3/c1-2-30-22(29)21-18(13-25-26-21)15-27-11-5-6-16(14-27)9-10-20(28)24-12-17-7-3-4-8-19(17)23/h3-4,7-8,13,16H,2,5-6,9-12,14-15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: OZFPLJSNSXBYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4971719
• LogD (pH = 7.4): 3.0399504
• Log P: 3.2944477
• 摩尔折射率: 118.3073 cm^3
• 极化性: 45.313988 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 3.66
• LOG S: -4.88
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8