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

• ChemBase编号: 641407
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C21H21N5O3/c27-20(14-26-15-22-23-24-26)25-12-4-5-17(13-25)21(28)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,15,17H,4-5,12-14H2
• InChIKey: BTBHLYASMJGIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.501692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9546487
• LogD (pH = 7.4): 1.9546489
• Log P: 1.9546489
• 摩尔折射率: 119.5206 cm^3
• 极化性: 40.59917 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.55
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6