4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-1-(4-methylphenyl)butan-1-one

• ChemBase编号: 688216
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCCC(=O)c1ccc(cc1)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)CCCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H24N2O2/c1-12-4-6-13(7-5-12)15(19)3-2-9-18-10-8-14(17)16(20)11-18/h4-7,14,16,20H,2-3,8-11,17H2,1H3/t14-,16-/m1/s1
• InChIKey: OEUIQNDXFKEFPR-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-1-(4-methylphenyl)butan-1-one
• IUPAC传统名: 4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-1-(4-methylphenyl)butan-1-one
• 别名: 4-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-1-(4-methylphenyl)butan-1-one

理论计算性质

JChem

• Acid pKa: 14.236677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5833066
• LogD (pH = 7.4): -1.3469948
• Log P: 0.98237026
• 摩尔折射率: 80.8643 cm^3
• 极化性: 31.66449 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 0.99
• LOG S: -1.05
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5