4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 611458
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Nc1ccc(cc1)C)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-26-18(14-24(3)4)22-23-19(26)16-10-12-25(13-11-16)20(27)21-17-8-6-15(2)7-9-17/h6-9,16H,5,10-14H2,1-4H3,(H,21,27)
• InChIKey: NPMLLUAKSIVKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7124839
• LogD (pH = 7.4): 1.6962641
• Log P: 1.7470766
• 摩尔折射率: 111.3552 cm^3
• 极化性: 40.924854 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5