ethyl 4-(cyclopropylmethyl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 510805
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(C(=O)OCC)(CC3CC3)CC2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C)CC1CC1
• InChI: InChI=1S/C24H31N3O3/c1-4-30-23(29)24(16-19-5-6-19)11-13-26(14-12-24)22(28)20-7-9-21(10-8-20)27-18(3)15-17(2)25-27/h7-10,15,19H,4-6,11-14,16H2,1-3H3
• InChIKey: YFKYWFYYSXRIJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.530931
• LogD (pH = 7.4): 3.5322292
• Log P: 3.5322456
• 摩尔折射率: 117.3817 cm^3
• 极化性: 45.16683 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: 3.75
• LOG S: -6.42
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5