ethyl 4-{[3-({1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 379262
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(C(=O)OCC)CC3)ccc2)CC1)Cn1nccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C24H33N5O4/c1-2-32-24(31)28-15-13-26(14-16-28)18-20-5-3-6-22(17-20)33-21-7-11-27(12-8-21)23(30)19-29-10-4-9-25-29/h3-6,9-10,17,21H,2,7-8,11-16,18-19H2,1H3
• InChIKey: QNZNQZATIZZTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-({1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-({1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]oxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12017666
• LogD (pH = 7.4): 1.1113791
• Log P: 1.1632197
• 摩尔折射率: 135.882 cm^3
• 极化性: 48.229095 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.62
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6