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

• ChemBase编号: 856471
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)C)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-3-26-20(25)21(11-13-27-19-8-5-4-6-9-19)10-7-12-24(17-21)16-18-14-22-23(2)15-18/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3
• InChIKey: LMLDLWQIYZCDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28506637
• LogD (pH = 7.4): 2.0583196
• Log P: 2.9722788
• 摩尔折射率: 116.5403 cm^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.35