1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 821264
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nncn1)CC(=O)N1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)Cn1nncn1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)16-8-6-14(7-9-16)18(26)15-5-4-10-23(11-15)17(25)12-24-21-13-20-22-24/h6-9,13,15H,4-5,10-12H2,1-3H3
• InChIKey: OOMVEDVSXWRSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: (4-tert-butylphenyl)[1-(2H-tetrazol-2-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.498203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5030706
• LogD (pH = 7.4): 2.5030706
• Log P: 2.5030706
• 摩尔折射率: 111.6362 cm^3
• 极化性: 37.545002 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5