N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 734624
• 分子式: C25H26N4O2S2
• 平均质量: 478.62954
• 单一同位素质量: 478.14971809
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1cn2c(n1)scc2)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2S2/c1-27(24(31)22-8-5-14-32-22)21(16-18-6-3-2-4-7-18)19-9-11-28(12-10-19)23(30)20-17-29-13-15-33-25(29)26-20/h2-8,13-15,17,19,21H,9-12,16H2,1H3
• InChIKey: AYSSQCMKHZPEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.03132
• LogD (pH = 7.4): 4.0313516
• Log P: 4.031352
• 摩尔折射率: 143.1507 cm^3
• 极化性: 49.53398 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.88
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6