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

• ChemBase编号: 400727
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-24-20(16-25-10-3-2-4-11-25)22-23-21(24)18-8-6-12-26(15-18)14-17-7-5-9-19(27)13-17/h5,7,9,13,18,27H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: ILXIXKBUULCNLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.475579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.077416
• LogD (pH = 7.4): 0.9869418
• Log P: 1.9168078
• 摩尔折射率: 110.7439 cm^3
• 极化性: 41.833927 Å^3
• 极化表面积: 57.42 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: 2.28
• LOG S: -2.25
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5