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

• ChemBase编号: 398166
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: n1c([nH]nc1C)SCCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H31N5O2S/c1-16-22-20(24-23-16)28-12-9-21-13-17-7-3-4-8-19(17)27-15-18(26)14-25-10-5-2-6-11-25/h3-4,7-8,18,21,26H,2,5-6,9-15H2,1H3,(H,22,23,24)
• InChIKey: RDUNDLJCSKYEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.982093
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5320709
• LogD (pH = 7.4): -0.17899397
• Log P: 1.4513267
• 摩尔折射率: 115.9031 cm^3
• 极化性: 44.555153 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.79
• LOG S: -3.15
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11