ethyl 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 322570
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-26-20(25)21(11-14-27-19-7-5-4-6-8-19)9-12-24(13-10-21)16-18-15-17(2)22-23-18/h4-8,15H,3,9-14,16H2,1-2H3,(H,22,23)
• InChIKey: RVIYOTNEMVYGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0871766
• LogD (pH = 7.4): 2.549218
• Log P: 2.7440665
• 摩尔折射率: 105.9473 cm^3
• 极化性: 40.986473 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.01
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7