ethyl 3-benzyl-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 718164
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C21H28ClN3O2/c1-4-27-20(26)21(13-17-9-6-5-7-10-17)11-8-12-25(15-21)14-18-16(2)23-24(3)19(18)22/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: HDNYGPXOYCRPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(5-chloro-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): 1.1978456
• LogD (pH = 7.4): 2.9613454
• Log P: 3.6590352
• 摩尔折射率: 119.8441 cm^3
• 极化性: 42.133663 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: 4.7
• LOG S: -3.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5