(3R,4R)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 786438
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cnc(N(C)C)cc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H22N4O/c1-16(2)13-4-3-10(7-15-13)8-17-6-5-11(14)12(18)9-17/h3-4,7,11-12,18H,5-6,8-9,14H2,1-2H3/t11-,12-/m1/s1
• InChIKey: AMYABPDBTNQNHW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.525895
• LogD (pH = 7.4): -2.5246267
• Log P: -0.07964534
• 摩尔折射率: 73.6648 cm^3
• 极化性: 28.240057 Å^3
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: 0.28
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 3