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

• ChemBase编号: 853711
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)CCC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H30N4O3/c1-3-5-23-25-15-18(16-26-23)17-28-10-8-24(29,9-11-28)14-21-13-22(27-31-21)19-6-4-7-20(12-19)30-2/h4,6-7,12-13,15-16,29H,3,5,8-11,14,17H2,1-2H3
• InChIKey: LBCMGDNNVFWBDK-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-propylpyrimidin-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9831568
• LogD (pH = 7.4): 2.4752212
• Log P: 2.6881342
• 摩尔折射率: 120.7561 cm^3
• 极化性: 47.259018 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: 2.14
• LOG S: -4.8
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5