2-methyl-4-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 321738
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(noc(c1)C)C1N(Cc2ccc(CCC(O)(C)C)cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-16-14-19(22-25-16)20-6-4-5-13-23(20)15-18-9-7-17(8-10-18)11-12-21(2,3)24/h7-10,14,20,24H,4-6,11-13,15H2,1-3H3
• InChIKey: KISMLFZUSWHZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0008836
• LogD (pH = 7.4): 3.6455767
• Log P: 4.0100484
• 摩尔折射率: 102.399 cm^3
• 极化性: 39.26165 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.87
• LOG S: -3.14
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6