1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 677486
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(CCN(Cc2onc(c2)CC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-3-17-13-18(23-20-17)14-21-11-9-19(10-12-21,15(2)22)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: VBBSHLSAZXIJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(3-ethyl-5-isoxazolyl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.659945
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0347027
• LogD (pH = 7.4): 2.7098737
• Log P: 3.1236496
• 摩尔折射率: 91.6676 cm^3
• 极化性: 35.104576 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.07
• LOG S: -2.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5