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

• ChemBase编号: 413177
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(ccs2)C)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C19H28N4OS2/c1-14-7-11-25-17(14)12-23-8-5-15(6-9-23)18-20-21-19(22(18)2)26-13-16-4-3-10-24-16/h7,11,15-16H,3-6,8-10,12-13H2,1-2H3
• InChIKey: TXEJUXFGPZCKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11749548
• LogD (pH = 7.4): 1.6795312
• Log P: 3.3498373
• 摩尔折射率: 111.5265 cm^3
• 极化性: 42.045254 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.94
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6