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

• ChemBase编号: 830431
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H26N2O3/c1-4-16(11-19)8-5-9-18(10-16)15(20)7-6-14-12(2)17-21-13(14)3/h19H,4-11H2,1-3H3
• InChIKey: QKCDAZCWLRMHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0709305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1485323
• LogD (pH = 7.4): 1.1485858
• Log P: 1.1485865
• 摩尔折射率: 82.1528 cm^3
• 极化性: 31.215046 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: 1.59
• LOG S: -2.71
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5