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

• ChemBase编号: 661784
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1CC[C@H]([C@@H](C1)O)N)NCc1ccccc1F
• InChI: InChI=1S/C14H20FN3O2/c15-11-4-2-1-3-10(11)7-17-14(20)9-18-6-5-12(16)13(19)8-18/h1-4,12-13,19H,5-9,16H2,(H,17,20)/t12-,13-/m1/s1
• InChIKey: UTKNFTAEFRRSTK-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094471
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.040131
• LogD (pH = 7.4): -2.855089
• Log P: -0.5270556
• 摩尔折射率: 74.0995 cm^3
• 极化性: 28.89476 Å^3
• 极化表面积: 78.59 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: 3
• Log P: 0.1
• LOG S: -2.65
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4