2-[2-(1H-imidazol-1-yl)ethyl]-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine

• ChemBase编号: 736159
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(n2c(nc(c2)c2cc(OC)ccc2)sc1)C(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C23H25N5O2S/c1-30-19-7-4-5-17(13-19)20-14-28-21(15-31-23(28)25-20)22(29)27-10-3-2-6-18(27)8-11-26-12-9-24-16-26/h4-5,7,9,12-16,18H,2-3,6,8,10-11H2,1H3
• InChIKey: LDCLAMYKJNGFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine
• 别名: 3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-6-(3-methoxyphenyl)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): 2.2292688
• LogD (pH = 7.4): 2.694994
• Log P: 2.7636685
• 摩尔折射率: 132.1072 cm^3
• 极化性: 46.853004 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.48
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5