(3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 530301
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C14H21N3O/c15-11-7-8-17(9-13(11)18)14-6-5-10-3-1-2-4-12(10)16-14/h5-6,11,13,18H,1-4,7-9,15H2/t11-,13-/m1/s1
• InChIKey: YLMWAANWHVIXME-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.222399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2382123
• LogD (pH = 7.4): -0.9472341
• Log P: 1.3051281
• 摩尔折射率: 72.1805 cm^3
• 极化性: 27.674118 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -0.75
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 1