1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 351199
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C17H21N5OS/c1-13-18-5-9-20(13)6-2-14-3-7-21(8-4-14)16(23)15-12-22-10-11-24-17(22)19-15/h5,9-12,14H,2-4,6-8H2,1H3
• InChIKey: WNDLAHKXBWOHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 6-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32951793
• LogD (pH = 7.4): 1.0973852
• Log P: 1.3424624
• 摩尔折射率: 105.3214 cm^3
• 极化性: 35.10731 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4