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

• ChemBase编号: 851057
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(C(=O)c3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C22H23N5O2/c1-16-23-24-25-27(16)20-11-9-17(10-12-20)14-21(28)26-13-5-8-19(15-26)22(29)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
• InChIKey: VBOXZCXACHQHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-3-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.394426
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3951495
• LogD (pH = 7.4): 2.39515
• Log P: 2.39515
• 摩尔折射率: 112.4018 cm^3
• 极化性: 42.27497 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: 2.55
• LOG S: -4.22
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5