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

• ChemBase编号: 536460
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-23-18(13-25-9-7-20-14-25)21-22-19(23)16-5-3-8-24(12-16)11-15-4-2-6-17(26)10-15/h2,4,6-7,9-10,14,16,26H,3,5,8,11-13H2,1H3
• InChIKey: IEFBTECKKISUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.479546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.157529
• LogD (pH = 7.4): 0.058053184
• Log P: 0.94888276
• 摩尔折射率: 102.5233 cm^3
• 极化性: 38.159454 Å^3
• 极化表面积: 72.0 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: 0.75
• LOG S: -0.82
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5