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

• ChemBase编号: 641474
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C20H32N6O/c1-4-16-5-6-18(21-13-16)14-26-9-7-17(8-10-26)20-23-22-19(25(20)3)15-24(2)11-12-27/h5-6,13,17,27H,4,7-12,14-15H2,1-3H3
• InChIKey: FKTBPNUDXWOGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(5-ethylpyridin-2-yl)methyl]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-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[(5-ethylpyridin-2-yl)methyl]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): -2.1988225
• LogD (pH = 7.4): 0.26305336
• Log P: 0.5984146
• 摩尔折射率: 110.0304 cm^3
• 极化性: 41.601395 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -0.52
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8