(2S,3S)-2-amino-1-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one

• ChemBase编号: 749616
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccc(cc1)F)N)C
• InChI: InChI=1S/C20H28FN5O/c1-3-14(2)19(22)20(27)25-10-8-15(9-11-25)12-26-13-18(23-24-26)16-4-6-17(21)7-5-16/h4-7,13-15,19H,3,8-12,22H2,1-2H3/t14-,19-/m0/s1
• InChIKey: RAVSYWSWPCQPEP-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-1-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one
• IUPAC传统名: (2S,3S)-2-amino-1-(4-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one
• 别名: (2S,3S)-1-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methyl-1-oxopentan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17173074
• LogD (pH = 7.4): 1.7595042
• Log P: 2.8870072
• 摩尔折射率: 114.2895 cm^3
• 极化性: 40.88533 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6