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

• ChemBase编号: 568708
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2cn(nc2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-4-26-20(25)21(12-19-9-6-5-8-17(19)2)10-7-11-24(16-21)15-18-13-22-23(3)14-18/h5-6,8-9,13-14H,4,7,10-12,15-16H2,1-3H3
• InChIKey: JDWHAYRKCYVGDM-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-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8497846
• LogD (pH = 7.4): 2.6016915
• Log P: 3.722031
• 摩尔折射率: 115.4879 cm^3
• 极化性: 40.23105 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5