4-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 478532
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(CN2C(CCc3ccc(cc3)O)CCCC2)c(onc1C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N2O2/c1-14-19(15(2)23-20-14)13-21-12-4-3-5-17(21)9-6-16-7-10-18(22)11-8-16/h7-8,10-11,17,22H,3-6,9,12-13H2,1-2H3
• InChIKey: QCJIDZPRVXEAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-(2-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.33677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3783841
• LogD (pH = 7.4): 1.8566384
• Log P: 3.4327192
• 摩尔折射率: 93.5456 cm^3
• 极化性: 35.482967 Å^3
• 极化表面积: 49.5 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: 3.31
• LOG S: -2.73
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5