2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 735665
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)CN(CCO)C)C)CC1
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C19H26N6O2/c1-23(11-12-26)13-17-21-22-18(24(17)2)14-7-9-25(10-8-14)19-20-15-5-3-4-6-16(15)27-19/h3-6,14,26H,7-13H2,1-2H3
• InChIKey: YMGLFAFGEHZKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04202139
• LogD (pH = 7.4): 0.9346082
• Log P: 0.9741418
• 摩尔折射率: 105.0916 cm^3
• 极化性: 40.16197 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.52
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 6