4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 732354
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)OC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O4/c1-28-18-5-3-4-17(10-18)20-11-19(30-25-20)12-22(27)6-8-26(9-7-22)15-16-13-23-21(29-2)24-14-16/h3-5,10-11,13-14,27H,6-9,12,15H2,1-2H3
• InChIKey: IFNPWUVUZQAZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293373
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19515912
• LogD (pH = 7.4): 1.5547192
• Log P: 1.698459
• 摩尔折射率: 113.313 cm^3
• 极化性: 44.338882 Å^3
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.71
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 5