2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 354065
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CC[C@H]([C@@H](C1)O)N)NCCc1ccc(cc1)F
• InChI: InChI=1S/C15H22FN3O2/c16-12-3-1-11(2-4-12)5-7-18-15(21)10-19-8-6-13(17)14(20)9-19/h1-4,13-14,20H,5-10,17H2,(H,18,21)/t13-,14-/m1/s1
• InChIKey: XQKKXPDWLYSQIC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.152071
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9319568
• LogD (pH = 7.4): -2.575678
• Log P: -0.2383944
• 摩尔折射率: 78.8545 cm^3
• 极化性: 30.730772 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.0
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5