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

• ChemBase编号: 828838
• 分子式: C16H20Cl2N4O
• 平均质量: 355.2622
• 单一同位素质量: 354.10141664
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(c(cc(c2)Cl)Cl)O)CC1
• Canonical SMILES: Clc1cc(CN2CCC(CC2)Cc2nncn2C)c(c(c1)Cl)O
• InChI: InChI=1S/C16H20Cl2N4O/c1-21-10-19-20-15(21)6-11-2-4-22(5-3-11)9-12-7-13(17)8-14(18)16(12)23/h7-8,10-11,23H,2-6,9H2,1H3
• InChIKey: YMJPNZAYHHKBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2,4-dichloro-6-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenol
• 别名: 2,4-dichloro-6-({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: 6.2670794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53923
• LogD (pH = 7.4): 1.2954723
• Log P: 1.2764368
• 摩尔折射率: 95.0709 cm^3
• 极化性: 35.626217 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.15
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4