1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 775359
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N1CC(CC=C(C)C)(CO)CCC1)Cc1onc(c1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1onc(c1)C)CC=C(C)C
• InChI: InChI=1S/C17H26N2O3/c1-13(2)5-7-17(12-20)6-4-8-19(11-17)16(21)10-15-9-14(3)18-22-15/h5,9,20H,4,6-8,10-12H2,1-3H3
• InChIKey: MAOFPFWPMSUJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(3-methyl-5-isoxazolyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1950297
• LogD (pH = 7.4): 1.1950345
• Log P: 1.1950346
• 摩尔折射率: 86.8802 cm^3
• 极化性: 32.881027 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.02
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5