N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 524111
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(c3nc(ncc3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C19H22N8O/c1-13-20-9-6-17(21-13)14-7-10-27(11-8-14)19(28)22-16-5-3-4-15(12-16)18-23-25-26(2)24-18/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,28)
• InChIKey: ONWRASKCCAAORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: 4-(2-methylpyrimidin-4-yl)-N-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.08777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7239363
• LogD (pH = 7.4): 2.7242355
• Log P: 2.7242403
• 摩尔折射率: 129.6457 cm^3
• 极化性: 39.65746 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 3