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

• ChemBase编号: 476037
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CCN(c4ncccc4)CC3)cc2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H30N4O2S/c1-20-10-18-32-24(20)25(30)27-12-4-17-31-22-8-6-21(7-9-22)19-28-13-15-29(16-14-28)23-5-2-3-11-26-23/h2-3,5-11,18H,4,12-17,19H2,1H3,(H,27,30)
• InChIKey: IGDWMJWIVFKVAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1391625
• LogD (pH = 7.4): 3.9083805
• Log P: 4.234296
• 摩尔折射率: 130.6297 cm^3
• 极化性: 49.218346 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: 3.8
• LOG S: -6.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9