1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 679450
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H21N5O3S/c1-10-14(11(2)22-17-10)23(20,21)19-6-4-12(5-7-19)8-13-16-15-9-18(13)3/h9,12H,4-8H2,1-3H3
• InChIKey: XZTSCLBRPMBRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5527154
• LogD (pH = 7.4): -0.5517835
• Log P: -0.55177164
• 摩尔折射率: 88.0722 cm^3
• 极化性: 32.78971 Å^3
• 极化表面积: 94.12 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.69
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3