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

• ChemBase编号: 691334
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N3O3/c1-2-6-15-11-17(20-24-15)18(22)21-10-5-8-16(12-21)23-13-14-7-3-4-9-19-14/h3-4,7,9,11,16H,2,5-6,8,10,12-13H2,1H3
• InChIKey: RMISIBUUKVWJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(5-propyl-3-isoxazolyl)carbonyl]-3-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): 2.1870086
• LogD (pH = 7.4): 2.1950445
• Log P: 2.195148
• 摩尔折射率: 90.4627 cm^3
• 极化性: 34.33191 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6