[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 497579
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c12n(c(c(n1)C)CN1CCC(CC1)(CO)CCOc1ccccc1)ccs2
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H27N3O2S/c1-17-19(24-12-14-27-20(24)22-17)15-23-10-7-21(16-25,8-11-23)9-13-26-18-5-3-2-4-6-18/h2-6,12,14,25H,7-11,13,15-16H2,1H3
• InChIKey: ZGMQQHZVNRLLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095372714
• LogD (pH = 7.4): 1.6582854
• Log P: 2.2847216
• 摩尔折射率: 120.2541 cm^3
• 极化性: 41.995316 Å^3
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.93
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 7