(3R,4R)-4-amino-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidin-3-ol

• ChemBase编号: 443191
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C19H21FN2O3/c20-15-5-1-3-13(9-15)12-25-16-6-2-4-14(10-16)19(24)22-8-7-17(21)18(23)11-22/h1-6,9-10,17-18,23H,7-8,11-12,21H2/t17-,18-/m1/s1
• InChIKey: APCPSFGMISVZCI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{3-[(3-fluorobenzyl)oxy]benzoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4767807
• LogD (pH = 7.4): -0.46848753
• Log P: 1.5016252
• 摩尔折射率: 92.7009 cm^3
• 极化性: 35.568085 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.76
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4