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

• ChemBase编号: 643970
• 分子式: C23H34N4OS
• 平均质量: 414.60726
• 单一同位素质量: 414.24533273
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1)C
• InChI: InChI=1S/C23H34N4OS/c1-18(2)15-26-12-10-20(11-13-26)22-24-25-23(29-17-21-9-6-14-28-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3
• InChIKey: PQVCLWGQNHLPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82897586
• LogD (pH = 7.4): 2.230862
• Log P: 4.1678376
• 摩尔折射率: 123.3396 cm^3
• 极化性: 47.156746 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7