1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methoxypiperidine

• ChemBase编号: 588871
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: n12c(C(=O)N3CC(OC)CCC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H20FN3O3S/c1-25-13-4-3-7-22(9-13)18(24)16-11-27-19-21-15(10-23(16)19)12-5-6-17(26-2)14(20)8-12/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3
• InChIKey: CFMKHLPPJBCANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methoxypiperidine
• IUPAC传统名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methoxypiperidine
• 别名: 6-(3-fluoro-4-methoxyphenyl)-3-[(3-methoxy-1-piperidinyl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.446355
• LogD (pH = 7.4): 2.4479196
• Log P: 2.4479396
• 摩尔折射率: 111.9602 cm^3
• 极化性: 39.00216 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2