1-{4-[(4-methoxy-3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 342356
• 分子式: C32H37N3O4
• 平均质量: 527.65388
• 单一同位素质量: 527.27840668
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C32H37N3O4/c1-24(36)34-20-18-33(19-21-34)23-25-8-13-30(38-2)31(22-25)39-29-14-16-35(17-15-29)32(37)28-11-9-27(10-12-28)26-6-4-3-5-7-26/h3-13,22,29H,14-21,23H2,1-2H3
• InChIKey: HADSABGGDLYALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methoxy-3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-methoxy-3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-(3-{[1-(4-biphenylylcarbonyl)-4-piperidinyl]oxy}-4-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5014014
• LogD (pH = 7.4): 3.3893785
• Log P: 3.4284143
• 摩尔折射率: 153.3774 cm^3
• 极化性: 60.281048 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.92
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6