4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide

• ChemBase编号: 458378
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N3CCN(CC3)CC)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H36N4O/c1-3-28-17-19-30(20-18-28)25-13-15-29(16-14-25)24-11-9-23(10-12-24)26(31)27-21(2)22-7-5-4-6-8-22/h4-12,21,25H,3,13-20H2,1-2H3,(H,27,31)
• InChIKey: CHGKDFGMJBPNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• 别名: 4-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36245573
• LogD (pH = 7.4): 1.9919546
• Log P: 3.5273879
• 摩尔折射率: 129.7429 cm^3
• 极化性: 49.45352 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.67
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5