1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 608296
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc3c(OC(C3)(C)C)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-25(2)16-21-14-19(8-9-24(21)30-25)18-28-12-10-26(29,11-13-28)17-22-15-23(27-31-22)20-6-4-3-5-7-20/h3-9,14-15,29H,10-13,16-18H2,1-2H3
• InChIKey: HMMQLLIEEATFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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): 1.39826
• LogD (pH = 7.4): 3.1590102
• Log P: 3.837895
• 摩尔折射率: 122.6061 cm^3
• 极化性: 48.336514 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.87
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5