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

• ChemBase编号: 445557
• 分子式: C29H34FN3O2S
• 平均质量: 507.6625632
• 单一同位素质量: 507.23557656
• SMILES: C(=O)(N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C29H34FN3O2S/c30-27-10-1-2-11-28(27)32-15-13-31(14-16-32)20-23-6-3-8-25(18-23)35-22-24-7-4-12-33(21-24)29(34)19-26-9-5-17-36-26/h1-3,5-6,8-11,17-18,24H,4,7,12-16,19-22H2
• InChIKey: FCSJFINNYPZBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4525893
• LogD (pH = 7.4): 4.933942
• Log P: 5.140992
• 摩尔折射率: 143.8822 cm^3
• 极化性: 54.851673 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -6.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8