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

• ChemBase编号: 402240
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(nc(sc1)C)C(=O)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H29N5O2S/c1-19-27-22(18-32-19)24(30)26-11-4-16-31-21-8-6-20(7-9-21)17-28-12-14-29(15-13-28)23-5-2-3-10-25-23/h2-3,5-10,18H,4,11-17H2,1H3,(H,26,30)
• InChIKey: RWKXJRSNKHMTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8805645
• LogD (pH = 7.4): 2.6497855
• Log P: 2.975701
• 摩尔折射率: 127.9757 cm^3
• 极化性: 48.34878 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: 3.8
• LOG S: -5.75
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9