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

• ChemBase编号: 629732
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1c(cc(o1)CC1(CCN(C(=O)C2OCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)C1CCCCO1
• InChI: InChI=1S/C21H26N2O4/c24-20(19-8-4-5-13-26-19)23-11-9-21(25,10-12-23)15-17-14-18(22-27-17)16-6-2-1-3-7-16/h1-3,6-7,14,19,25H,4-5,8-13,15H2
• InChIKey: CYSHHDIESPWKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-2-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(oxane-2-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 4-[(3-phenylisoxazol-5-yl)methyl]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6491445
• LogD (pH = 7.4): 1.649148
• Log P: 1.6491481
• 摩尔折射率: 101.7756 cm^3
• 极化性: 40.344196 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4