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

• ChemBase编号: 609582
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C20H25N3O2/c24-20(21-17-6-7-17)19-13-18(25-22-19)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-5,13,16-17H,6-12,14H2,(H,21,24)
• InChIKey: MJZWTEZYECNCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77362436
• LogD (pH = 7.4): 2.4408357
• Log P: 2.8406782
• 摩尔折射率: 98.1211 cm^3
• 极化性: 37.152763 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6