ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 721674
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: C1(CN(C(=O)CCc2cn(nc2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnn(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O3/c1-3-29-21(28)22(13-17-6-4-7-19(23)12-17)10-5-11-26(16-22)20(27)9-8-18-14-24-25(2)15-18/h4,6-7,12,14-15H,3,5,8-11,13,16H2,1-2H3
• InChIKey: RFGHTZRJFCMVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5938807
• LogD (pH = 7.4): 3.5939827
• Log P: 3.5939841
• 摩尔折射率: 124.233 cm^3
• 极化性: 43.7188 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6