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

• ChemBase编号: 626024
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)C1CCCCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1)N)C
• InChI: InChI=1S/C20H35N5O/c1-3-15(2)19(21)20(26)24-11-9-16(10-12-24)13-25-14-18(22-23-25)17-7-5-4-6-8-17/h14-17,19H,3-13,21H2,1-2H3/t15-,19-/m0/s1
• InChIKey: HIEANZAFUTZACS-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-1-{4-[(4-cyclohexyl-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-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-3-methylpentan-1-one
• 别名: (2S,3S)-1-{4-[(4-cyclohexyl-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): 0.24082248
• LogD (pH = 7.4): 1.828599
• Log P: 2.956102
• 摩尔折射率: 115.1026 cm^3
• 极化性: 40.527367 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: 2.66
• LOG S: -4.11
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6