ethyl 4-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 470073
• 分子式: C22H30ClN5O2
• 平均质量: 431.9589
• 单一同位素质量: 431.20880291
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H30ClN5O2/c1-2-30-22(29)28-12-10-27(11-13-28)20-4-3-9-26(16-20)15-18-14-24-25-21(18)17-5-7-19(23)8-6-17/h5-8,14,20H,2-4,9-13,15-16H2,1H3,(H,24,25)
• InChIKey: IGLNXFVTSGGACX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16792995
• LogD (pH = 7.4): 1.7927
• Log P: 3.390269
• 摩尔折射率: 119.7809 cm^3
• 极化性: 47.379803 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.06
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4