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

• ChemBase编号: 353175
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25-16-19(14-23-25)15-24-11-7-10-22(17-24,21(26)28-5-2)13-18-8-6-9-20(12-18)27-3/h6,8-9,12,14,16H,4-5,7,10-11,13,15,17H2,1-3H3
• InChIKey: MOBLMIUWSGFGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63214535
• LogD (pH = 7.4): 2.399035
• Log P: 3.4077463
• 摩尔折射率: 121.6585 cm^3
• 极化性: 42.823513 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.01
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5