ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 652544
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: C1(CN(C(=O)CCn2nc(cc2C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1nc(cc1C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClN3O3/c1-4-30-22(29)23(15-19-7-5-8-20(24)14-19)10-6-11-26(16-23)21(28)9-12-27-18(3)13-17(2)25-27/h5,7-8,13-14H,4,6,9-12,15-16H2,1-3H3
• InChIKey: MZEOPXOQISUHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-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): 3.5545638
• LogD (pH = 7.4): 3.5575564
• Log P: 3.5575948
• 摩尔折射率: 128.8496 cm^3
• 极化性: 45.47986 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: 4.65
• LOG S: -5.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6