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

• ChemBase编号: 428184
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-17(21-7-10-24-16-25-21)26-23(29)22-14-20(30-27-22)15-28-11-8-19(9-12-28)13-18-5-3-2-4-6-18/h2-7,10,14,16-17,19H,8-9,11-13,15H2,1H3,(H,26,29)
• InChIKey: RQICIOWFLQLDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75934386
• LogD (pH = 7.4): 2.426535
• Log P: 2.8263125
• 摩尔折射率: 116.1585 cm^3
• 极化性: 43.84471 Å^3
• 极化表面积: 84.15 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: 1.12
• LOG S: -3.11
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7