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

• ChemBase编号: 381616
• 分子式: C25H29ClN4O2S
• 平均质量: 485.04136
• 单一同位素质量: 484.16997487
• SMILES: c1(nc(sc1)C)C(=O)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O2S/c1-19-28-23(18-33-19)25(31)27-11-4-16-32-21-9-7-20(8-10-21)17-29-12-14-30(15-13-29)24-6-3-2-5-22(24)26/h2-3,5-10,18H,4,11-17H2,1H3,(H,27,31)
• InChIKey: STGFXQDJSLHUPB-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7201638
• LogD (pH = 7.4): 4.0651407
• Log P: 4.2029605
• 摩尔折射率: 134.6239 cm^3
• 极化性: 51.120796 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: 4.98
• LOG S: -6.2
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9