3-[3-methyl-5-(1-methyl-4-phenylpiperidin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 829806
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)c1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-20-18(23(21-15)17-8-13-26(24,25)14-17)19(9-11-22(2)12-10-19)16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: YCAHJGJQWVUQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-5-(1-methyl-4-phenylpiperidin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-methyl-5-(1-methyl-4-phenylpiperidin-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32417637
• LogD (pH = 7.4): 1.1854416
• Log P: 1.4104259
• 摩尔折射率: 124.5683 cm^3
• 极化性: 40.19021 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.32
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3