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

• ChemBase编号: 481361
• 分子式: C29H34FN3O2S
• 平均质量: 507.6625632
• 单一同位素质量: 507.23557656
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cc1ccsc1
• InChI: InChI=1S/C29H34FN3O2S/c30-27-8-1-2-9-28(27)32-14-12-31(13-15-32)19-23-5-3-7-26(17-23)35-21-25-6-4-11-33(20-25)29(34)18-24-10-16-36-22-24/h1-3,5,7-10,16-17,22,25H,4,6,11-15,18-21H2
• InChIKey: XXLLVNNZTPIRCP-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-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(2-fluorophenyl)-4-(3-{[1-(3-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): 3.32015
• LogD (pH = 7.4): 4.801502
• Log P: 5.0085526
• 摩尔折射率: 144.0981 cm^3
• 极化性: 54.849537 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: -6.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8