3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 534021
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21N3O3S/c1-12-16(26-19-20-7-9-22(12)19)17(23)21-8-3-6-15(11-21)13-4-2-5-14(10-13)18(24)25/h2,4-5,10,15H,3,6-9,11H2,1H3,(H,24,25)
• InChIKey: ISUCGDGAPOPFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9765494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3155575
• LogD (pH = 7.4): -1.2872659
• Log P: 0.7041445
• 摩尔折射率: 103.8224 cm^3
• 极化性: 38.51536 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3