N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 683237
• 分子式: C26H30ClN3O2S
• 平均质量: 484.0533
• 单一同位素质量: 483.1747259
• SMILES: N1(c2cc(Cl)ccc2)CCN(Cc2cc(OC(CNC(=O)Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H30ClN3O2S/c1-20(17-28-26(31)15-22-8-13-33-19-22)32-25-7-2-4-21(14-25)18-29-9-11-30(12-10-29)24-6-3-5-23(27)16-24/h2-8,13-14,16,19-20H,9-12,15,17-18H2,1H3,(H,28,31)
• InChIKey: UEKGJACVBQFIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.367961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0362453
• LogD (pH = 7.4): 4.720895
• Log P: 5.1524754
• 摩尔折射率: 136.0574 cm^3
• 极化性: 52.262177 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9