[2-({4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 579838
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(2)19-21-15(3)18(26-19)20(25)23-10-8-22(9-11-23)12-16-6-4-5-7-17(16)13-24/h4-7,14,24H,8-13H2,1-3H3
• InChIKey: FPUNDLSFNAHLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: (2-{[4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6322598
• LogD (pH = 7.4): 2.3412251
• Log P: 2.3646705
• 摩尔折射率: 105.6345 cm^3
• 极化性: 40.212017 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5