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

• ChemBase编号: 492915
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C28H34N4O2S/c33-28(19-27-7-3-17-35-27)32-11-8-25(9-12-32)34-26-6-1-4-23(18-26)21-30-13-15-31(16-14-30)22-24-5-2-10-29-20-24/h1-7,10,17-18,20,25H,8-9,11-16,19,21-22H2
• InChIKey: ZSCDALZFBVOPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8178281
• LogD (pH = 7.4): 2.5546808
• Log P: 3.1118133
• 摩尔折射率: 140.9038 cm^3
• 极化性: 54.68238 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.98
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8