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

• ChemBase编号: 737305
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCSCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N2O3S/c1-25-18-4-2-3-16(13-18)20-14-19(26-22-20)15-21(24)7-9-23(10-8-21)17-5-11-27-12-6-17/h2-4,13-14,17,24H,5-12,15H2,1H3
• InChIKey: ABUHWCNXCOPGJL-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-(thian-4-yl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(thian-4-yl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0364366
• LogD (pH = 7.4): 0.48587263
• Log P: 2.2290418
• 摩尔折射率: 110.08 cm^3
• 极化性: 43.70956 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.55
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4