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

• ChemBase编号: 767668
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1nc(cn1CC1CCN(C(=O)C(NC(=O)C)CCC)CC1)C(C)(C)C
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)Cn1nnc(c1)C(C)(C)C)NC(=O)C
• InChI: InChI=1S/C19H33N5O2/c1-6-7-16(20-14(2)25)18(26)23-10-8-15(9-11-23)12-24-13-17(21-22-24)19(3,4)5/h13,15-16H,6-12H2,1-5H3,(H,20,25)
• InChIKey: TUAJYOSLOBXCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.661616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0960064
• LogD (pH = 7.4): 2.0960078
• Log P: 2.09601
• 摩尔折射率: 112.575 cm^3
• 极化性: 39.11539 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: 1.43
• LOG S: -3.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7