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

• ChemBase编号: 820355
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(ncc(c1)CNC[C@H]1[C@H](O)CNCC1)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-13-3-2-4-16(7-13)21-12-14(9-20-21)8-19-10-15-5-6-18-11-17(15)22/h2-4,7,9,12,15,17-19,22H,5-6,8,10-11H2,1H3/t15-,17+/m0/s1
• InChIKey: FWYLSEDGEYNEKJ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.066255
• LogD (pH = 7.4): -2.7297325
• Log P: 1.2018466
• 摩尔折射率: 88.946 cm^3
• 极化性: 35.015865 Å^3
• 极化表面积: 62.11 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: 3
• Log P: 1.08
• LOG S: -1.3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5