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

• ChemBase编号: 788198
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: n1c(csc1CN1CCN(Cc2c(CO)cccc2)CC1)C(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H27N3OS/c1-15(2)18-14-24-19(20-18)12-22-9-7-21(8-10-22)11-16-5-3-4-6-17(16)13-23/h3-6,14-15,23H,7-13H2,1-2H3
• InChIKey: RLYFXVKFIKDTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: [2-({4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]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): 1.0422536
• LogD (pH = 7.4): 2.5786932
• Log P: 2.825737
• 摩尔折射率: 100.4076 cm^3
• 极化性: 38.962532 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.15
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6