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

• ChemBase编号: 427326
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)CCOC)CC1)O)c1ccccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-29-12-7-22-24-15-18(16-25-22)17-27-10-8-23(28,9-11-27)14-20-13-21(26-30-20)19-5-3-2-4-6-19/h2-6,13,15-16,28H,7-12,14,17H2,1H3
• InChIKey: XGCJSZKRFCNBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08362561
• LogD (pH = 7.4): 1.5682135
• Log P: 1.7762198
• 摩尔折射率: 116.2178 cm^3
• 极化性: 45.431065 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.25
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7