ethyl 4-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 433636
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H29N3O4/c1-2-32-25(31)26(15-20-33-23-7-4-3-5-8-23)13-18-28(19-14-26)24(30)21-9-11-22(12-10-21)29-17-6-16-27-29/h3-12,16-17H,2,13-15,18-20H2,1H3
• InChIKey: NWTUHADKTNABIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-[4-(pyrazol-1-yl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.830868
• LogD (pH = 7.4): 3.8309247
• Log P: 3.8309255
• 摩尔折射率: 126.4817 cm^3
• 极化性: 48.96015 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7