3-(3-fluoro-4-methoxybenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 482776
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3cc(c(cc3)OC)F)CCC1)ccs2
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H22FN3O2S/c1-13-17(24-8-9-27-20(24)22-13)12-23-7-3-4-15(11-23)19(25)14-5-6-18(26-2)16(21)10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
• InChIKey: LTOOBFSKCMLHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.453838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0529966
• LogD (pH = 7.4): 2.5431004
• Log P: 2.7543066
• 摩尔折射率: 115.2487 cm^3
• 极化性: 39.282585 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4