4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine

• ChemBase编号: 416676
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H25N5OS/c1-14-17(25-11-12-27-20(25)22-14)19(26)23-8-5-16(6-9-23)18-21-7-10-24(18)13-15-3-2-4-15/h7,10-12,15-16H,2-6,8-9,13H2,1H3
• InChIKey: CLYZZJDIDMTVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• 别名: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methylimidazo[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): 1.1845497
• LogD (pH = 7.4): 1.8352054
• Log P: 1.8657334
• 摩尔折射率: 117.4846 cm^3
• 极化性: 39.890614 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: 3.25
• LOG S: -4.77
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4