3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 634554
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1c(C)noc1C)CC=C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-14(2)8-10-19(13-22)9-5-11-21(12-19)18(23)7-6-17-15(3)20-24-16(17)4/h8,22H,5-7,9-13H2,1-4H3
• InChIKey: BODQSGQWFUIGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9191092
• LogD (pH = 7.4): 1.9191628
• Log P: 1.9191635
• 摩尔折射率: 96.7534 cm^3
• 极化性: 36.480762 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6