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

• ChemBase编号: 668248
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CCN(c4ncccc4)CC3)cc2)scnc1
• Canonical SMILES: O=C(c1scnc1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H27N5O2S/c29-23(21-16-24-18-31-21)26-10-3-15-30-20-7-5-19(6-8-20)17-27-11-13-28(14-12-27)22-4-1-2-9-25-22/h1-2,4-9,16,18H,3,10-15,17H2,(H,26,29)
• InChIKey: FAJIHWNJFXHYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.629795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50408727
• LogD (pH = 7.4): 2.2733078
• Log P: 2.5992253
• 摩尔折射率: 123.6911 cm^3
• 极化性: 46.595543 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: 2.96
• LOG S: -5.14
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9