ethyl 4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 596943
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: n1[nH]c(cc1CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-4-28-21(27)22(14-17-7-5-6-8-19(17)23)9-11-26(12-10-22)15-18-13-20(16(2)3)25-24-18/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: JRWGYZHAVIKYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.184746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.400801
• LogD (pH = 7.4): 4.6080084
• Log P: 4.701599
• 摩尔折射率: 113.8126 cm^3
• 极化性: 44.015324 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5