[3-(hydroxymethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 641747
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CO)(CO)CCC1)C(=O)N1CCCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N4O3S/c23-12-18(13-24)4-3-5-20(11-18)10-14-15(16(25)21-6-1-2-7-21)19-17-22(14)8-9-26-17/h8-9,23-24H,1-7,10-13H2
• InChIKey: GZMANXBTLGUBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3,3-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5254526
• LogD (pH = 7.4): -0.31765634
• Log P: -0.22391365
• 摩尔折射率: 112.5345 cm^3
• 极化性: 38.28876 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5