N-(4-fluorophenyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine

• ChemBase编号: 707998
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H19FN4OS/c1-12-16(23-9-10-25-18(23)20-12)17(24)22-8-2-3-15(11-22)21-14-6-4-13(19)5-7-14/h4-7,9-10,15,21H,2-3,8,11H2,1H3
• InChIKey: DRDLNLISOYYNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9657322
• LogD (pH = 7.4): 2.024577
• Log P: 2.02538
• 摩尔折射率: 108.5636 cm^3
• 极化性: 35.513153 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.53
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3