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

• ChemBase编号: 746286
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-18(16-17(14-5-6-14)24-12-20-16)21-8-2-4-15(10-21)23-11-13-3-1-7-19-9-13/h1,3,7,9,12,14-15H,2,4-6,8,10-11H2
• InChIKey: DJJPIFGYHRPFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(5-cyclopropyl-1,3-oxazol-4-yl)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): 1.087552
• LogD (pH = 7.4): 1.1468749
• Log P: 1.1477003
• 摩尔折射率: 88.3207 cm^3
• 极化性: 33.608646 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: 0.06
• LOG S: -1.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5