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

• ChemBase编号: 488005
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C)NC(=O)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)11-16(20-14(3)25)18(26)23-9-7-15(8-10-23)24-12-17(21-22-24)19(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,20,25)/t16-/m0/s1
• InChIKey: DTALQDDCGOJPNC-INIZCTEOSA-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)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)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)piperidin-1-yl]carbonyl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.610536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9224248
• LogD (pH = 7.4): 1.9224259
• Log P: 1.9224283
• 摩尔折射率: 112.3056 cm^3
• 极化性: 39.193516 Å^3
• 极化表面积: 80.12 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: 1.21
• LOG S: -2.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6