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

• ChemBase编号: 458226
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c1-13(2)17-9-16(20-24-17)18(22)21-8-4-6-15(11-21)23-12-14-5-3-7-19-10-14/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3
• InChIKey: QJTUQENKWQRIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-({[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(5-isopropyl-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): 1.9739319
• LogD (pH = 7.4): 2.0332549
• Log P: 2.0340803
• 摩尔折射率: 90.8555 cm^3
• 极化性: 34.330444 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: 0.31
• LOG S: -1.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5