(3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 551942
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(c[nH]n1)CNC[C@H]1[C@H](O)CNCC1)c1c(ccc(c1)C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O/c1-12-3-4-13(2)16(7-12)18-15(10-21-22-18)9-20-8-14-5-6-19-11-17(14)23/h3-4,7,10,14,17,19-20,23H,5-6,8-9,11H2,1-2H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: QLQDROTVZICWPU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.216031
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.405053
• LogD (pH = 7.4): -2.395411
• Log P: 1.9667091
• 摩尔折射率: 94.0771 cm^3
• 极化性: 37.47794 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.65
• LOG S: -1.89
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5