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

• ChemBase编号: 332897
• 分子式: C20H21F2N3O2S
• 平均质量: 405.4614464
• 单一同位素质量: 405.13225437
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)nc2n1ccs2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2N3O2S/c1-13-17(25-7-8-28-19(25)23-13)18(27)24-6-2-5-20(11-24,12-26)10-14-3-4-15(21)9-16(14)22/h3-4,7-9,26H,2,5-6,10-12H2,1H3
• InChIKey: VORNESKFHBIJHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3181314
• LogD (pH = 7.4): 2.3189492
• Log P: 2.3189597
• 摩尔折射率: 114.7684 cm^3
• 极化性: 38.42412 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.99
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4