1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 399350
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(c(cc2)OC)C)CC1)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-18-14-19(8-9-23(18)28-2)17-26-12-10-24(27,11-13-26)16-21-15-22(25-29-21)20-6-4-3-5-7-20/h3-9,14-15,27H,10-13,16-17H2,1-2H3
• InChIKey: NFPKQSYZUSGXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(4-methoxy-3-methylbenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0892341
• LogD (pH = 7.4): 2.8589542
• Log P: 3.6142762
• 摩尔折射率: 115.2807 cm^3
• 极化性: 45.385265 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.07
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5