2-chloro-6-methoxy-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 486399
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(c(c(cc2)OC)O)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H23ClN4O2/c1-21-11-19-20-15(21)9-12-5-7-22(8-6-12)10-13-3-4-14(24-2)17(23)16(13)18/h3-4,11-12,23H,5-10H2,1-2H3
• InChIKey: RQBUNMQKMBZVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.463705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008826603
• LogD (pH = 7.4): 1.4893545
• Log P: 1.562615
• 摩尔折射率: 96.7293 cm^3
• 极化性: 36.268826 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.85
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5