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

• ChemBase编号: 471513
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C21H20FN5O2/c22-19-11-16(8-9-18(19)15-5-2-1-3-6-15)21(29)17-7-4-10-26(12-17)20(28)13-27-14-23-24-25-27/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2
• InChIKey: UDZBXWYGBASIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.221869
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.244289
• LogD (pH = 7.4): 2.244289
• Log P: 2.244289
• 摩尔折射率: 118.6324 cm^3
• 极化性: 40.864502 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: 3.61
• LOG S: -3.43
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5