2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 362419
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)C(c2cc(Cl)ccc2)O)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C17H21ClN4O3/c1-21-14(10-23)19-20-16(21)11-5-7-22(8-6-11)17(25)15(24)12-3-2-4-13(18)9-12/h2-4,9,11,15,23-24H,5-8,10H2,1H3
• InChIKey: VHXNJYMVWAQXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(3-chlorophenyl)-2-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.351683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.01641445
• LogD (pH = 7.4): -0.016377568
• Log P: -0.016372189
• 摩尔折射率: 95.5717 cm^3
• 极化性: 36.008816 Å^3
• 极化表面积: 91.48 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: 0.54
• LOG S: -2.32
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4