1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 667488
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H24N2O3S/c1-13-6-4-5-7-17(13)25-15-8-10-21(11-9-15)19(22)18-16(12-23-3)14(2)24-20-18/h4-7,15H,8-12H2,1-3H3
• InChIKey: LCTVQFVPNSJOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8409371
• LogD (pH = 7.4): 2.8409371
• Log P: 2.8409371
• 摩尔折射率: 102.1361 cm^3
• 极化性: 38.182606 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5