[4-benzyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 478421
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N2CCC(Cc3ccccc3)(CC2)CO)c(noc1C)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1c(C)onc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-18-21(22(25-29-18)20-10-6-3-7-11-20)23(28)26-14-12-24(17-27,13-15-26)16-19-8-4-2-5-9-19/h2-11,27H,12-17H2,1H3
• InChIKey: CRCNXEJMLLMAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-benzyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-benzyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methanol
• 别名: {4-benzyl-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6034534
• LogD (pH = 7.4): 3.6034544
• Log P: 3.6034546
• 摩尔折射率: 113.9221 cm^3
• 极化性: 44.172485 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: 3.13
• LOG S: -4.91
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5