N-benzyl-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 646589
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H36N4O2/c31-19-18-28-14-16-30(17-15-28)25-10-12-29(13-11-25)24-8-6-22(7-9-24)20-26(32)27-21-23-4-2-1-3-5-23/h1-9,25,31H,10-21H2,(H,27,32)
• InChIKey: YHXASQTYPIUJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-benzyl-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: N-benzyl-2-(4-{4-[4-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.369561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9936641
• LogD (pH = 7.4): 0.72747326
• Log P: 2.0440683
• 摩尔折射率: 130.9192 cm^3
• 极化性: 50.273956 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.36
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8