ethyl 3-benzyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 701265
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-26-20(25)21(13-18-9-6-5-7-10-18)11-8-12-24(16-21)15-19-14-23(3)22-17(19)2/h5-7,9-10,14H,4,8,11-13,15-16H2,1-3H3
• InChIKey: YBMIZRGTAJCUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1,3-dimethyl-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): 0.30444497
• LogD (pH = 7.4): 2.0055919
• Log P: 3.33998
• 摩尔折射率: 115.0382 cm^3
• 极化性: 40.227974 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: 3.77
• LOG S: -3.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5