1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 626505
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: n1c(coc1C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H22N2OS/c1-13-5-3-4-6-17(13)21-16-7-9-19(10-8-16)11-15-12-20-14(2)18-15/h3-6,12,16H,7-11H2,1-2H3
• InChIKey: SWBFCSATGJXCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1153519
• LogD (pH = 7.4): 2.5974813
• Log P: 2.8050356
• 摩尔折射率: 88.6481 cm^3
• 极化性: 34.322308 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.9
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4