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

• ChemBase编号: 365877
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(n(nc1c1cc(cc(c1)CCC1NCCCC1)O)C)N1CCCCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nc(n(n1)C)N1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-25-21(26-11-5-2-6-12-26)23-20(24-25)17-13-16(14-19(27)15-17)8-9-18-7-3-4-10-22-18/h13-15,18,22,27H,2-12H2,1H3
• InChIKey: SQOLPLSVNMOAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1609906
• LogD (pH = 7.4): 1.8297898
• Log P: 3.4779391
• 摩尔折射率: 131.9876 cm^3
• 极化性: 42.117573 Å^3
• 极化表面积: 66.21 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.09
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5