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

• ChemBase编号: 838845
• 分子式: C26H30ClN3O2S
• 平均质量: 484.0533
• 单一同位素质量: 483.1747259
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CCN(c4c(Cl)cccc4)CC3)cc2)c(ccs1)C
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)OCCCNC(=O)c1sccc1C
• InChI: InChI=1S/C26H30ClN3O2S/c1-20-11-18-33-25(20)26(31)28-12-4-17-32-22-9-7-21(8-10-22)19-29-13-15-30(16-14-29)24-6-3-2-5-23(24)27/h2-3,5-11,18H,4,12-17,19H2,1H3,(H,28,31)
• InChIKey: XOKKXSIUOPJIRZ-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]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.798956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9787617
• LogD (pH = 7.4): 5.3237357
• Log P: 5.4615555
• 摩尔折射率: 137.2779 cm^3
• 极化性: 51.986324 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9