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

• ChemBase编号: 348269
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(onc1C)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-18(15(2)23-20-14)13-21-11-9-19(10-12-21,16(3)22)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
• InChIKey: SXHGBJHEPWABAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25109947
• LogD (pH = 7.4): 2.013391
• Log P: 2.702674
• 摩尔折射率: 92.3129 cm^3
• 极化性: 35.026314 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.18
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4