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

• ChemBase编号: 581686
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CCCc2ccc(cc2)CC)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCc1ccc(cc1)CCCC(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C17H26N2O2/c1-2-13-6-8-14(9-7-13)4-3-5-17(21)19-11-10-15(18)16(20)12-19/h6-9,15-16,20H,2-5,10-12,18H2,1H3/t15-,16-/m1/s1
• InChIKey: ZMROSTMCAFSZHS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3589932
• LogD (pH = 7.4): -0.3507093
• Log P: 1.6194141
• 摩尔折射率: 84.3043 cm^3
• 极化性: 33.132526 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.92
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5