3-[({1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 545287
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c1-13(2)16-10-17(24-20-16)18(22)21-8-5-15(6-9-21)23-12-14-4-3-7-19-11-14/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3
• InChIKey: BGXZLZFEJJCAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-({[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3385141
• LogD (pH = 7.4): 1.3978385
• Log P: 1.3986639
• 摩尔折射率: 90.9734 cm^3
• 极化性: 34.328102 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5