N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 754500
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H23N5O2S/c1-14-19(27-9-10-30-22(27)24-14)21(29)26-8-4-5-15(13-26)12-23-20(28)18-11-16-6-2-3-7-17(16)25-18/h2-3,6-7,9-11,15,25H,4-5,8,12-13H2,1H3,(H,23,28)
• InChIKey: KYPRXVYYHIPDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-({1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5469016
• LogD (pH = 7.4): 1.5477194
• Log P: 1.5477339
• 摩尔折射率: 128.0325 cm^3
• 极化性: 44.54067 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 2.2
• LOG S: -6.51
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4