3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 421293
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCc1onc(c1)O
• InChI: InChI=1S/C18H22N2O3S/c1-13-4-2-3-5-16(13)24-15-8-10-20(11-9-15)18(22)7-6-14-12-17(21)19-23-14/h2-5,12,15H,6-11H2,1H3,(H,19,21)
• InChIKey: ZYAIYPQXSHWPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7341952
• LogD (pH = 7.4): 1.5236734
• Log P: 2.8594687
• 摩尔折射率: 96.7696 cm^3
• 极化性: 36.54202 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.42
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5