N-[(2S)-1-{4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 752522
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)C(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)C(C)(C)C)NC(=O)C)C
• InChI: InChI=1S/C20H35N5O2/c1-14(2)11-17(21-15(3)26)19(27)24-9-7-16(8-10-24)12-25-13-18(22-23-25)20(4,5)6/h13-14,16-17H,7-12H2,1-6H3,(H,21,26)/t17-/m0/s1
• InChIKey: IIMMPAZVOCZNGH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{4-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• 别名: N-[(1S)-1-({4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-3-methylbutyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.711356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3830254
• LogD (pH = 7.4): 2.383027
• Log P: 2.383029
• 摩尔折射率: 117.1236 cm^3
• 极化性: 40.95245 Å^3
• 极化表面积: 80.12 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: 1.83
• LOG S: -3.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7