4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}-N-(1-phenylethyl)benzamide

• ChemBase编号: 425021
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N3CCN(CC3)CCO)CC2)cc1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H36N4O2/c1-21(22-5-3-2-4-6-22)27-26(32)23-7-9-24(10-8-23)29-13-11-25(12-14-29)30-17-15-28(16-18-30)19-20-31/h2-10,21,25,31H,11-20H2,1H3,(H,27,32)
• InChIKey: WSYXJRSOBBRYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5144349
• LogD (pH = 7.4): 1.2051356
• Log P: 2.4804778
• 摩尔折射率: 131.2866 cm^3
• 极化性: 50.05331 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.94
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7