1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 616340
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(onc(c1)C)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H23N3OS/c1-12-10-14(18-15-12)11-16-4-6-17(7-5-16)13-2-8-19-9-3-13/h10,13H,2-9,11H2,1H3
• InChIKey: FRGRSYBUPKPMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(3-methylisoxazol-5-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.828291
• LogD (pH = 7.4): -0.07352054
• Log P: 1.0303391
• 摩尔折射率: 81.0149 cm^3
• 极化性: 31.140654 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -0.53
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3