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

• ChemBase编号: 461813
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: C1(CN(C(=O)CCn2nc(cc2C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O3/c1-4-30-22(29)23(15-19-6-8-20(24)9-7-19)11-5-12-26(16-23)21(28)10-13-27-18(3)14-17(2)25-27/h6-9,14H,4-5,10-13,15-16H2,1-3H3
• InChIKey: WXHDRQOJUOOTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.093221
• LogD (pH = 7.4): 3.0962136
• Log P: 3.096252
• 摩尔折射率: 124.2612 cm^3
• 极化性: 43.283157 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: 4.08
• LOG S: -5.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6