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

• ChemBase编号: 726450
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)[C@H]([C@H](CC)C)N
• InChI: InChI=1S/C17H31N5O/c1-4-6-15-12-22(20-19-15)11-14-7-9-21(10-8-14)17(23)16(18)13(3)5-2/h12-14,16H,4-11,18H2,1-3H3/t13-,16-/m0/s1
• InChIKey: YBCNXTABEQKVOL-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72757596
• LogD (pH = 7.4): 0.86020124
• Log P: 1.9877042
• 摩尔折射率: 103.1283 cm^3
• 极化性: 35.7335 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7