N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 841319
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H22N4O2S/c1-25-16-6-2-4-14(10-16)11-22-7-3-5-15(12-22)20-18(24)17-13-23-8-9-26-19(23)21-17/h2,4,6,8-10,13,15H,3,5,7,11-12H2,1H3,(H,20,24)
• InChIKey: JHKKSEXLFAJAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33623183
• LogD (pH = 7.4): 1.9636881
• Log P: 2.3044283
• 摩尔折射率: 113.4216 cm^3
• 极化性: 38.7848 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.79
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5