ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 487619
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: n1(C(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)C)nc(cc1C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(n1nc(cc1C)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClN3O3/c1-5-30-22(29)23(15-19-6-8-20(24)9-7-19)10-12-26(13-11-23)21(28)18(4)27-17(3)14-16(2)25-27/h6-9,14,18H,5,10-13,15H2,1-4H3
• InChIKey: BXSNNHPBSRPKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7310836
• LogD (pH = 7.4): 3.733409
• Log P: 3.7334387
• 摩尔折射率: 128.7981 cm^3
• 极化性: 45.478916 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5