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

• ChemBase编号: 423562
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N3CCN(CC3)c3ccccc3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H36N4O/c1-24(25-8-4-2-5-9-25)31-30(35)26-12-14-28(15-13-26)32-18-16-29(17-19-32)34-22-20-33(21-23-34)27-10-6-3-7-11-27/h2-15,24,29H,16-23H2,1H3,(H,31,35)
• InChIKey: ALWVMWDWWXUZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-4-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]benzamide
• IUPAC传统名: N-(1-phenylethyl)-4-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]benzamide
• 别名: N-(1-phenylethyl)-4-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]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): 2.1619296
• LogD (pH = 7.4): 3.9080675
• Log P: 5.0617
• 摩尔折射率: 145.4928 cm^3
• 极化性: 54.99061 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.28
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6