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

• ChemBase编号: 539304
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O4/c1-13-16(12-23-2)17(20-25-13)18(22)21-8-5-15(6-9-21)24-11-14-4-3-7-19-10-14/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3
• InChIKey: KSWKUZGBSBJNOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5048097
• LogD (pH = 7.4): 0.56413347
• Log P: 0.5649588
• 摩尔折射率: 93.6478 cm^3
• 极化性: 35.04972 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -1.07
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6