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

• ChemBase编号: 712642
• 分子式: C24H27ClN4O2S
• 平均质量: 471.01478
• 单一同位素质量: 470.1543248
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)C)scnc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1cncs1
• InChI: InChI=1S/C24H27ClN4O2S/c1-18(14-27-24(30)23-15-26-17-32-23)31-22-7-2-4-19(12-22)16-28-8-10-29(11-9-28)21-6-3-5-20(25)13-21/h2-7,12-13,15,17-18H,8-11,14,16H2,1H3,(H,27,30)
• InChIKey: NLLAEDOLVIAEBF-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.066866
• LogD (pH = 7.4): 3.7515173
• Log P: 4.1831
• 摩尔折射率: 129.8927 cm^3
• 极化性: 49.364582 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8