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

• ChemBase编号: 695942
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C22H33N5O/c1-25-21(17-26-11-4-2-3-5-12-26)23-24-22(25)19-9-13-27(14-10-19)16-18-7-6-8-20(28)15-18/h6-8,15,19,28H,2-5,9-14,16-17H2,1H3
• InChIKey: IEDBKANHCMAQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[5-(azepan-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: 9.455106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.062665
• LogD (pH = 7.4): 1.3007838
• Log P: 2.2398825
• 摩尔折射率: 115.4989 cm^3
• 极化性: 43.677147 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: 2.74
• LOG S: -2.75
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5