3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 670643
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(ncc(s1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3S/c24-19(25)16-4-1-3-15(11-16)17-5-2-6-22(13-17)14-18-12-21-20(27-18)23-7-9-26-10-8-23/h1,3-4,11-12,17H,2,5-10,13-14H2,(H,24,25)
• InChIKey: GWLGTOFYANJWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.789011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5519187
• LogD (pH = 7.4): 0.54717743
• Log P: 0.5563297
• 摩尔折射率: 106.5344 cm^3
• 极化性: 40.278786 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.47
• LOG S: -3.28
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5