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

• ChemBase编号: 637906
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(cc2)C2OCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)C1CCCCO1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H30N2O4/c28-25(17-21-16-22(26-31-21)19-6-2-1-3-7-19)11-13-27(14-12-25)18-20-9-10-24(30-20)23-8-4-5-15-29-23/h1-3,6-7,9-10,16,23,28H,4-5,8,11-15,17-18H2
• InChIKey: IYRLTOAVQPMZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9971581
• LogD (pH = 7.4): 2.649231
• Log P: 3.0246837
• 摩尔折射率: 119.424 cm^3
• 极化性: 47.11184 Å^3
• 极化表面积: 71.87 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.69
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6