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

• ChemBase编号: 632024
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(nc(sc1)C)C(=O)NCC(Oc1ccc(CN2CCN(Cc3cnccc3)CC2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C25H31N5O2S/c1-19(14-27-25(31)24-18-33-20(2)28-24)32-23-7-5-21(6-8-23)16-29-10-12-30(13-11-29)17-22-4-3-9-26-15-22/h3-9,15,18-19H,10-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: DWDVBJQDSQVUOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24794047
• LogD (pH = 7.4): 1.9911475
• Log P: 2.5712116
• 摩尔折射率: 131.3297 cm^3
• 极化性: 50.56798 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: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9