ethyl 4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 718592
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c2c(C(NC3CCN(C(=O)OCC)CC3)C)cccc2)nccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-25-19(24)22-13-9-16(10-14-22)21-15(2)17-7-4-5-8-18(17)23-12-6-11-20-23/h4-8,11-12,15-16,21H,3,9-10,13-14H2,1-2H3
• InChIKey: QVZVHKBKRJZBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[2-(pyrazol-1-yl)phenyl]ethyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9495592
• LogD (pH = 7.4): -0.17107916
• Log P: 2.2637877
• 摩尔折射率: 98.181 cm^3
• 极化性: 38.516235 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6