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

• ChemBase编号: 477623
• 分子式: C20H24ClN3OS
• 平均质量: 389.94206
• 单一同位素质量: 389.13286108
• SMILES: c12n(c(c(n1)C)CN1CC(Cc3cc(Cl)ccc3)(CO)CCC1)ccs2
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3OS/c1-15-18(24-8-9-26-19(24)22-15)12-23-7-3-6-20(13-23,14-25)11-16-4-2-5-17(21)10-16/h2,4-5,8-10,25H,3,6-7,11-14H2,1H3
• InChIKey: MEFBLEYOTYGHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80240464
• LogD (pH = 7.4): 2.5698886
• Log P: 3.2810047
• 摩尔折射率: 118.8113 cm^3
• 极化性: 41.26823 Å^3
• 极化表面积: 40.77 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: 3.62
• LOG S: -4.12
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5