1-(cyclopropylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine

• ChemBase编号: 629829
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: n12c(C(=O)N3CCN(CC4CC4)CC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H21FN4OS/c21-16-5-3-15(4-6-16)17-12-25-18(13-27-20(25)22-17)19(26)24-9-7-23(8-10-24)11-14-1-2-14/h3-6,12-14H,1-2,7-11H2
• InChIKey: VMZOMPZOVBIURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• 别名: 3-{[4-(cyclopropylmethyl)-1-piperazinyl]carbonyl}-6-(4-fluorophenyl)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): 0.9272423
• LogD (pH = 7.4): 2.5182931
• Log P: 2.8147187
• 摩尔折射率: 115.2344 cm^3
• 极化性: 40.22554 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.4
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4