3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 861270
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C13H20N4O2/c14-11-3-6-17(9-12(11)18)7-4-13(19)16-10-2-1-5-15-8-10/h1-2,5,8,11-12,18H,3-4,6-7,9,14H2,(H,16,19)/t11-,12-/m1/s1
• InChIKey: OYWMILNVDBLYAI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.661923
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.3326926
• LogD (pH = 7.4): -4.0244284
• Log P: -1.3573219
• 摩尔折射率: 73.3714 cm^3
• 极化性: 28.311378 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -1.86
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4