N-[3-(3-methylphenyl)phenyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 538300
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1cnnn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N6O2/c1-16-5-2-6-17(11-16)18-7-3-9-20(12-18)24-22(30)19-8-4-10-27(13-19)21(29)14-28-15-23-25-26-28/h2-3,5-7,9,11-12,15,19H,4,8,10,13-14H2,1H3,(H,24,30)
• InChIKey: NICCRVFYIKCFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(1H-tetrazol-1-ylacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2950711
• LogD (pH = 7.4): 2.2950711
• Log P: 2.2950714
• 摩尔折射率: 127.9174 cm^3
• 极化性: 44.099686 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 3.56
• LOG S: -4.76
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5