methyl 2-(2-{2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}-1,3-thiazol-5-yl)acetate

• ChemBase编号: 691314
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(ncc(s1)CC(=O)OC)NC(=O)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-25-17(24)9-14-11-20-18(26-14)21-16(23)12-22-8-3-2-6-15(22)13-5-4-7-19-10-13/h4-5,7,10-11,15H,2-3,6,8-9,12H2,1H3,(H,20,21,23)
• InChIKey: PFRJUAFIWBWITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}-1,3-thiazol-5-yl)acetate
• IUPAC传统名: methyl 2-(2-{2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}-1,3-thiazol-5-yl)acetate
• 别名: methyl (2-{[(2-pyridin-3-ylpiperidin-1-yl)acetyl]amino}-1,3-thiazol-5-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.602339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.097303
• LogD (pH = 7.4): 1.7579283
• Log P: 1.7785131
• 摩尔折射率: 99.1604 cm^3
• 极化性: 38.031487 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.9
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7