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

• ChemBase编号: 671869
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)c3sccc3)CC2)ncccn1
• Canonical SMILES: O=C(c1cccs1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H27N5O2S/c29-22(21-4-1-17-31-21)24-11-3-16-30-20-7-5-19(6-8-20)18-27-12-14-28(15-13-27)23-25-9-2-10-26-23/h1-2,4-10,17H,3,11-16,18H2,(H,24,29)
• InChIKey: BMUKMCRPKXKGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4190389
• LogD (pH = 7.4): 2.8955247
• Log P: 3.099365
• 摩尔折射率: 124.0422 cm^3
• 极化性: 46.579117 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.34
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9