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

• ChemBase编号: 416831
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)c3occc3)CC2)ncccn1
• Canonical SMILES: O=C(c1ccco1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H27N5O3/c29-22(21-4-1-16-31-21)24-11-3-17-30-20-7-5-19(6-8-20)18-27-12-14-28(15-13-27)23-25-9-2-10-26-23/h1-2,4-10,16H,3,11-15,17-18H2,(H,24,29)
• InChIKey: WRKUWNONASFODQ-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]furan-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]furan-2-carboxamide
• 别名: N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.029074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56640416
• LogD (pH = 7.4): 2.04289
• Log P: 2.2467303
• 摩尔折射率: 119.5432 cm^3
• 极化性: 44.786068 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.65
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 9