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

• ChemBase编号: 642349
• 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)NCC(Oc1cc(CN2CCN(c3cc(Cl)ccc3)CC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C26H30ClN3O2S/c1-19(17-28-26(31)25-10-9-20(2)33-25)32-24-8-3-5-21(15-24)18-29-11-13-30(14-12-29)23-7-4-6-22(27)16-23/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,28,31)
• InChIKey: DEMTTYVENDMJLX-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]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.540505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8343804
• LogD (pH = 7.4): 5.5190296
• Log P: 5.95061
• 摩尔折射率: 136.8464 cm^3
• 极化性: 51.986355 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: 5.56
• LOG S: -6.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8