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

• ChemBase编号: 764489
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23N5OS/c25-18(16-13-24-10-11-26-19(24)21-16)22-7-4-15(5-8-22)17-20-6-9-23(17)12-14-2-1-3-14/h6,9-11,13-15H,1-5,7-8,12H2
• InChIKey: GTDMGNBOOIJGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• 别名: 6-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-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): 1.5198287
• LogD (pH = 7.4): 2.1696944
• Log P: 2.2002125
• 摩尔折射率: 112.6436 cm^3
• 极化性: 38.13063 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: 2.52
• LOG S: -4.05
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4