3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}propan-1-ol

• ChemBase编号: 350788
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O2S/c21-15-6-3-5-14(11-15)17-12-24-18(13-27-20(24)22-17)19(26)23-9-2-1-7-16(23)8-4-10-25/h3,5-6,11-13,16,25H,1-2,4,7-10H2
• InChIKey: VQXUODNCIYFCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}propan-1-ol
• IUPAC传统名: 3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}propan-1-ol
• 别名: 3-(1-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9828107
• LogD (pH = 7.4): 2.9843557
• Log P: 2.9843755
• 摩尔折射率: 114.8568 cm^3
• 极化性: 40.062252 Å^3
• 极化表面积: 57.84 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: 2.69
• LOG S: -5.71
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5