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

• ChemBase编号: 725779
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2ccncc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C18H28N6O/c1-22(11-12-25)14-17-20-21-18(23(17)2)16-5-9-24(10-6-16)13-15-3-7-19-8-4-15/h3-4,7-8,16,25H,5-6,9-14H2,1-2H3
• InChIKey: RNHGTPQAARJLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}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): -4.039145
• LogD (pH = 7.4): -1.3902954
• Log P: -0.44104734
• 摩尔折射率: 100.9104 cm^3
• 极化性: 37.99569 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.77
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7