1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one

• ChemBase编号: 692001
• 分子式: C16H21FN6O2
• 平均质量: 348.3753432
• 单一同位素质量: 348.17100216
• SMILES: n1c(nnn1CCCC(=O)N1C[C@H]([C@@H](CC1)N)O)c1ccc(cc1)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN6O2/c17-12-5-3-11(4-6-12)16-19-21-23(20-16)8-1-2-15(25)22-9-7-13(18)14(24)10-22/h3-6,13-14,24H,1-2,7-10,18H2/t13-,14-/m1/s1
• InChIKey: JTZHWGQKPJUGLB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]butan-1-one
• 别名: (3R*,4R*)-4-amino-1-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.220053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5987701
• LogD (pH = 7.4): -1.4492028
• Log P: 0.53371054
• 摩尔折射率: 112.4861 cm^3
• 极化性: 34.58743 Å^3
• 极化表面积: 110.16 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.2
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5