4-({4-methyl-5-[(oxan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 711080
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1(c(nnc1SCC1OCCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCC2CCCCO2)nnc1CC1CCNCC1
• InChI: InChI=1S/C15H26N4OS/c1-19-14(10-12-5-7-16-8-6-12)17-18-15(19)21-11-13-4-2-3-9-20-13/h12-13,16H,2-11H2,1H3
• InChIKey: MTEIKKBDCSILMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[(oxan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-methyl-5-[(oxan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-methyl-5-[(tetrahydro-2H-pyran-2-ylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7827067
• LogD (pH = 7.4): -1.325381
• Log P: 1.4491837
• 摩尔折射率: 88.8642 cm^3
• 极化性: 33.88026 Å^3
• 极化表面积: 51.97 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: 0.75
• LOG S: -1.1
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5