1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 746566
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H24N6O2/c1-14-20-21-22-25(14)17-6-4-5-16(13-17)19(27)24-11-7-15(8-12-24)18(26)23-9-2-3-10-23/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: LUKKMDSDLVZEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5510441
• LogD (pH = 7.4): 0.55104494
• Log P: 0.55104494
• 摩尔折射率: 103.8439 cm^3
• 极化性: 38.444965 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3