2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase编号: 458770
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C21H21N5O/c1-16-22-23-24-26(16)20-9-7-17(8-10-20)15-21(27)25-13-11-19(12-14-25)18-5-3-2-4-6-18/h2-11H,12-15H2,1H3
• InChIKey: GDGVJVALBIHSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-4-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5721428
• LogD (pH = 7.4): 2.5721433
• Log P: 2.5721433
• 摩尔折射率: 107.8384 cm^3
• 极化性: 40.21717 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4