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

• ChemBase编号: 727010
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H28N2O4/c1-11(2)9-15(20)13-5-7-19(8-6-13)17(21)16-14(10-22-4)12(3)23-18-16/h11,13,15,20H,5-10H2,1-4H3
• InChIKey: AZUABBLGWUOCST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5463176
• LogD (pH = 7.4): 1.5463176
• Log P: 1.5463176
• 摩尔折射率: 89.3513 cm^3
• 极化性: 33.644764 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 0.08
• LOG S: -2.94
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6