N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 772370
• 分子式: C26H30ClN3O2S
• 平均质量: 484.0533
• 单一同位素质量: 483.1747259
• SMILES: c1(sc(cc1)C)C(=O)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H30ClN3O2S/c1-20-7-12-25(33-20)26(31)28-13-4-18-32-22-10-8-21(9-11-22)19-29-14-16-30(17-15-29)24-6-3-2-5-23(24)27/h2-3,5-12H,4,13-19H2,1H3,(H,28,31)
• InChIKey: HMXUAOKBJRTERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1112013
• LogD (pH = 7.4): 5.4561753
• Log P: 5.593995
• 摩尔折射率: 137.293 cm^3
• 极化性: 51.990036 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: 5.37
• LOG S: -6.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9