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

• ChemBase编号: 378069
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1CN(CC[C@H]1O)C)C(C)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)CN(C(C)C)Cc1cnn(c1)C)O
• InChI: InChI=1S/C15H28N4O/c1-12(2)19(9-13-7-16-18(4)8-13)11-14-10-17(3)6-5-15(14)20/h7-8,12,14-15,20H,5-6,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: BFWAEQRHGISHFW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-methyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amino}methyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-({isopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-({isopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.829431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1930804
• LogD (pH = 7.4): -1.4617711
• Log P: 0.44641584
• 摩尔折射率: 94.1069 cm^3
• 极化性: 32.093807 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.26
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4