ethyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 508349
• 分子式: C22H29ClN4O4
• 平均质量: 448.94306
• 单一同位素质量: 448.18773311
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H29ClN4O4/c1-3-31-22(29)21-16(12-24-26-21)14-27-10-4-5-15(13-27)6-9-20(28)25-18-11-17(23)7-8-19(18)30-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: QYSBLHSPBOEQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(3-{3-[(5-chloro-2-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.964361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6325961
• LogD (pH = 7.4): 3.1753693
• Log P: 3.4298716
• 摩尔折射率: 121.7163 cm^3
• 极化性: 46.00195 Å^3
• 极化表面积: 96.55 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: 6
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.25
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7