2,4-dichloro-3-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 661737
• 分子式: C16H20Cl2N4O2
• 平均质量: 371.2616
• 单一同位素质量: 370.09633126
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c(c(ccc2Cl)O)Cl)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C16H20Cl2N4O2/c1-21-14(9-23)19-20-16(21)10-4-6-22(7-5-10)8-11-12(17)2-3-13(24)15(11)18/h2-3,10,23-24H,4-9H2,1H3
• InChIKey: VNMSCZUTSGMGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4863024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.383328
• LogD (pH = 7.4): 1.2596445
• Log P: 1.3103156
• 摩尔折射率: 96.6387 cm^3
• 极化性: 36.291176 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.73
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4