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

• ChemBase编号: 626330
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1nc([nH]c1CCNCc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H31N5O2/c1-16-22-20(24-23-16)9-10-21-13-17-7-3-4-8-19(17)27-15-18(26)14-25-11-5-2-6-12-25/h3-4,7-8,18,21,26H,2,5-6,9-15H2,1H3,(H,22,23,24)
• InChIKey: SLKFLTBEIINPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 11.598838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.4068704
• LogD (pH = 7.4): -2.2200885
• Log P: 0.69139445
• 摩尔折射率: 108.1435 cm^3
• 极化性: 41.416977 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.62
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10