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

• ChemBase编号: 710666
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(coc1C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1coc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-15-20-18(14-23-15)13-21-11-5-8-17(12-21)19(22)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
• InChIKey: NWVWYECRTXTJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.099745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5380397
• LogD (pH = 7.4): 2.7920575
• Log P: 2.8986228
• 摩尔折射率: 90.3305 cm^3
• 极化性: 35.106087 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: 1.75
• LOG S: -1.97
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6