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

• ChemBase编号: 448508
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)C)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(11-16-6-4-7-18(21)10-16)8-5-9-24(15-20)14-17-12-22-23(2)13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3
• InChIKey: TWSUHTKCWCVAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 1.0124068
• LogD (pH = 7.4): 2.776334
• Log P: 3.8126543
• 摩尔折射率: 115.2515 cm^3
• 极化性: 40.331738 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: 4.26
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5