ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 693687
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C23H32ClN3O2/c1-4-12-27-18(3)20(16-25-27)17-26-13-10-23(11-14-26,22(28)29-5-2)15-19-6-8-21(24)9-7-19/h6-9,16H,4-5,10-15,17H2,1-3H3
• InChIKey: CIZWVRJCEUETJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3836148
• LogD (pH = 7.4): 4.1303453
• Log P: 4.7356386
• 摩尔折射率: 129.8278 cm^3
• 极化性: 45.77266 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5