1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 461731
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(onc1C)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)noc1C)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-15-19(16(2)24-21-15)14-22-12-6-9-18(13-22)20(23)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3
• InChIKey: MUYLAWZHTAJNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.02771
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.055873
• LogD (pH = 7.4): 2.8095582
• Log P: 3.4476717
• 摩尔折射率: 96.8858 cm^3
• 极化性: 36.870995 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.58
• LOG S: -2.78
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6