(1R)-3-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylpropan-1-ol

• ChemBase编号: 784596
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nnc1SCC[C@H](c1ccccc1)O)CC1CCNCC1)C
• Canonical SMILES: O[C@@H](c1ccccc1)CCSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C18H26N4OS/c1-22-17(13-14-7-10-19-11-8-14)20-21-18(22)24-12-9-16(23)15-5-3-2-4-6-15/h2-6,14,16,19,23H,7-13H2,1H3/t16-/m1/s1
• InChIKey: RUIGBUWGAWVPJD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-3-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylpropan-1-ol
• IUPAC传统名: (1R)-3-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}-1-phenylpropan-1-ol
• 别名: (1R)-3-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.456695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3358674
• LogD (pH = 7.4): -0.8785333
• Log P: 1.8960314
• 摩尔折射率: 101.295 cm^3
• 极化性: 38.59612 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.64
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7