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

• ChemBase编号: 832305
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)scnc1
• Canonical SMILES: O=C(c1scnc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C26H32N4O2S/c1-20-6-3-9-24(21(20)2)30-13-11-29(12-14-30)18-22-7-4-8-23(16-22)32-15-5-10-28-26(31)25-17-27-19-33-25/h3-4,6-9,16-17,19H,5,10-15,18H2,1-2H3,(H,28,31)
• InChIKey: FJPFDXYVTKBFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0355706
• LogD (pH = 7.4): 3.7501729
• Log P: 4.249283
• 摩尔折射率: 135.6169 cm^3
• 极化性: 51.014168 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9