ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 686068
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H27N3O4/c1-3-27-20(26)21(12-16-28-17-7-5-4-6-8-17)10-14-24(15-11-21)19(25)18-9-13-22-23(18)2/h4-9,13H,3,10-12,14-16H2,1-2H3
• InChIKey: GBPLVCAPHNWSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0929532
• LogD (pH = 7.4): 2.0929677
• Log P: 2.092968
• 摩尔折射率: 116.9009 cm^3
• 极化性: 40.486317 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.13
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6