1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 848791
• 分子式: C14H16ClN5O2S2
• 平均质量: 385.89214
• 单一同位素质量: 385.04339446
• SMILES: c1(S(=O)(=O)N2CCC(c3n(ccn3)C)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCC(CC1)c1nccn1C)ccs2
• InChI: InChI=1S/C14H16ClN5O2S2/c1-18-7-4-16-12(18)10-2-5-19(6-3-10)24(21,22)13-11(15)17-14-20(13)8-9-23-14/h4,7-10H,2-3,5-6H2,1H3
• InChIKey: XEGBZFQZBIRNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 6-chloro-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}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): 0.56224066
• LogD (pH = 7.4): 1.2254876
• Log P: 1.2581195
• 摩尔折射率: 104.6715 cm^3
• 极化性: 36.055714 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.15
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2