5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 576725
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C22H26N4O2S/c27-22(24-9-6-21-23-10-13-29-21)20-15-19(28-25-20)16-26-11-7-18(8-12-26)14-17-4-2-1-3-5-17/h1-5,10,13,15,18H,6-9,11-12,14,16H2,(H,24,27)
• InChIKey: GBZBRALDIVDFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.001049
• LogD (pH = 7.4): 2.6686645
• Log P: 3.0685587
• 摩尔折射率: 114.7573 cm^3
• 极化性: 43.42172 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8