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

• ChemBase编号: 346432
• 分子式: C23H26ClN5O2S
• 平均质量: 472.00284
• 单一同位素质量: 471.14957378
• SMILES: c1(nsnc1)C(=O)NCC(Oc1cc(CN2CCN(c3cc(Cl)ccc3)CC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1nsnc1
• InChI: InChI=1S/C23H26ClN5O2S/c1-17(14-25-23(30)22-15-26-32-27-22)31-21-7-2-4-18(12-21)16-28-8-10-29(11-9-28)20-6-3-5-19(24)13-20/h2-7,12-13,15,17H,8-11,14,16H2,1H3,(H,25,30)
• InChIKey: MWGJMRMNYXPFSI-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]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0439422
• LogD (pH = 7.4): 3.7285626
• Log P: 4.16017
• 摩尔折射率: 129.3044 cm^3
• 极化性: 48.54573 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 4.65
• LOG S: -5.32
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8