1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 740151
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(C(=O)N4CCN(CC4)CC)cc3)CC2)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C28H36N6O/c1-2-31-17-19-33(20-18-31)28(35)24-7-9-26(10-8-24)32-15-11-25(12-16-32)29-22-23-5-3-6-27(21-23)34-14-4-13-30-34/h3-10,13-14,21,25,29H,2,11-12,15-20,22H2,1H3
• InChIKey: HOEUCIGOLVTYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[3-(1H-pyrazol-1-yl)benzyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.86198
• LogD (pH = 7.4): 0.42384815
• Log P: 3.0372593
• 摩尔折射率: 143.2878 cm^3
• 极化性: 54.682316 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.1
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6