N-(3,4-dimethylphenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-amine

• ChemBase编号: 792548
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-5-6-15(10-14(13)2)20-16-4-3-7-22(11-16)18(24)17-12-23-8-9-25-19(23)21-17/h5-6,8-10,12,16,20H,3-4,7,11H2,1-2H3
• InChIKey: DACWOJJYKFCREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0944023
• LogD (pH = 7.4): 3.2417548
• Log P: 3.2439997
• 摩尔折射率: 113.5886 cm^3
• 极化性: 37.563057 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: -5.88
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3