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

• ChemBase编号: 642392
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C21H21N5O2/c27-20(14-26-15-22-23-24-26)25-12-4-7-19(13-25)21(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,15,19H,4,7,12-14H2
• InChIKey: WMDFDRDYKIISTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.386642
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.101587
• LogD (pH = 7.4): 2.101587
• Log P: 2.101587
• 摩尔折射率: 118.416 cm^3
• 极化性: 41.19213 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.0
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5