ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate

• ChemBase编号: 382179
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)OCC)(CN(CCCn2nccc2)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C23H33N3O2/c1-2-28-22(27)23(13-6-12-21-10-4-3-5-11-21)14-7-16-25(20-23)17-9-19-26-18-8-15-24-26/h3-5,8,10-11,15,18H,2,6-7,9,12-14,16-17,19-20H2,1H3
• InChIKey: YAQWIHAVBSWDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8265994
• LogD (pH = 7.4): 2.032038
• Log P: 4.2349544
• 摩尔折射率: 123.9905 cm^3
• 极化性: 43.923294 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9