2-(4-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 764273
• 分子式: C31H37FN4O2
• 平均质量: 516.6494832
• 单一同位素质量: 516.29005466
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H37FN4O2/c32-29-9-5-25(6-10-29)19-31(37)36-14-2-4-28(23-36)24-38-30-11-7-26(8-12-30)21-34-15-17-35(18-16-34)22-27-3-1-13-33-20-27/h1,3,5-13,20,28H,2,4,14-19,21-24H2
• InChIKey: FYACFANXRNRXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[4-({1-[(4-fluorophenyl)acetyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5185559
• LogD (pH = 7.4): 3.2621737
• Log P: 3.8437912
• 摩尔折射率: 148.9495 cm^3
• 极化性: 57.522522 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.91
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9