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

• ChemBase编号: 527830
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c28-23(25-16-20-8-4-5-11-24-20)22-15-21(29-26-22)17-27-12-9-19(10-13-27)14-18-6-2-1-3-7-18/h1-8,11,15,19H,9-10,12-14,16-17H2,(H,25,28)
• InChIKey: BMQVXHWUHRUTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)methyl]-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.075687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8784095
• LogD (pH = 7.4): 2.5633354
• Log P: 2.9633863
• 摩尔折射率: 112.8434 cm^3
• 极化性: 42.890617 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7