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

• ChemBase编号: 654541
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c(oc(c1CN1CCC(c2cnccc2)(CC1)O)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)(O)c1cccnc1)c1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-14-16(21-18(24-14)17-5-3-11-25-17)13-22-9-6-19(23,7-10-22)15-4-2-8-20-12-15/h2-5,8,11-12,23H,6-7,9-10,13H2,1H3
• InChIKey: GFGBCPPFKRPDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0011821851
• LogD (pH = 7.4): 1.4899433
• Log P: 1.6881145
• 摩尔折射率: 107.9987 cm^3
• 极化性: 38.17772 Å^3
• 极化表面积: 62.39 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: 0.95
• LOG S: -1.59
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4