2-cyclopentyl-1-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 366472
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: N1(C(=O)CC2CCCC2)CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H36N4O2S/c1-27(18-23-19-32-20-26-23)17-22-7-4-8-24(15-22)31-14-13-28-9-11-29(12-10-28)25(30)16-21-5-2-3-6-21/h4,7-8,15,19-21H,2-3,5-6,9-14,16-18H2,1H3
• InChIKey: JDJIBKGDMIHFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: (3-{2-[4-(cyclopentylacetyl)-1-piperazinyl]ethoxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93333405
• LogD (pH = 7.4): 3.0407836
• Log P: 3.1719027
• 摩尔折射率: 129.8794 cm^3
• 极化性: 50.635326 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.37
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10