1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 848452
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)ncoc1C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ncoc1C)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-14-18(20-13-24-14)19(23)21-11-9-16(10-12-21)17(22)8-7-15-5-3-2-4-6-15/h2-6,13,16-17,22H,7-12H2,1H3
• InChIKey: CKQLVOLISJNTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0946717
• LogD (pH = 7.4): 2.0946717
• Log P: 2.0946717
• 摩尔折射率: 92.598 cm^3
• 极化性: 35.06554 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: 1.04
• LOG S: -2.48
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5