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

• ChemBase编号: 390823
• 分子式: C26H30ClN3O2S
• 平均质量: 484.0533
• 单一同位素质量: 483.1747259
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)C)c(ccs1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1sccc1C
• InChI: InChI=1S/C26H30ClN3O2S/c1-19-9-14-33-25(19)26(31)28-17-20(2)32-24-8-3-5-21(15-24)18-29-10-12-30(13-11-29)23-7-4-6-22(27)16-23/h3-9,14-16,20H,10-13,17-18H2,1-2H3,(H,28,31)
• InChIKey: HQAIKHWNODRPAF-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]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7638855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.701941
• LogD (pH = 7.4): 5.38659
• Log P: 5.818171
• 摩尔折射率: 136.8313 cm^3
• 极化性: 51.982643 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 5.16
• LOG S: -6.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8