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

• ChemBase编号: 831434
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: n1(c(nnc1)SCCNCc1ccc(OCC(CN2CCCCC2)O)cc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCSc1nncn1C
• InChI: InChI=1S/C20H31N5O2S/c1-24-16-22-23-20(24)28-12-9-21-13-17-5-7-19(8-6-17)27-15-18(26)14-25-10-3-2-4-11-25/h5-8,16,18,21,26H,2-4,9-15H2,1H3
• InChIKey: IBHSJXBHXBXFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.56366
• LogD (pH = 7.4): -1.4890602
• Log P: 1.6118561
• 摩尔折射率: 116.4849 cm^3
• 极化性: 44.565147 Å^3
• 极化表面积: 75.44 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: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 11