2-ethoxy-6-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 583229
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(c(OCC)ccc2)O)CC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C19H28N4O2S/c1-4-25-16-7-5-6-15(18(16)24)13-23-10-8-14(9-11-23)12-17-20-21-19(26-3)22(17)2/h5-7,14,24H,4,8-13H2,1-3H3
• InChIKey: MYYKSBNRHBQVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-ethoxy-6-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]phenol
• 别名: 2-ethoxy-6-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.629503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3892362
• LogD (pH = 7.4): 1.1512015
• Log P: 2.1857
• 摩尔折射率: 108.9053 cm^3
• 极化性: 41.10302 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.64
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7