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

• ChemBase编号: 438996
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnn(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)17-18-15-22-23(2)16-18/h4-8,15-16H,3,9-14,17H2,1-2H3
• InChIKey: SSJZSZPXAACNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.72809994
• LogD (pH = 7.4): 2.403039
• Log P: 2.8163712
• 摩尔折射率: 116.6943 cm^3
• 极化性: 40.985287 Å^3
• 极化表面积: 56.59 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: 2.97
• LOG S: -3.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7