ethyl 4-{[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 489839
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-26-20(25)23-12-10-17(11-13-23)22-15(2)19-14-21-24(16(19)3)18-8-6-5-7-9-18/h5-9,14-15,17,22H,4,10-13H2,1-3H3
• InChIKey: MBTPVZRYWIZJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67811507
• LogD (pH = 7.4): 0.55297315
• Log P: 2.463349
• 摩尔折射率: 103.3307 cm^3
• 极化性: 40.279045 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4