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

• ChemBase编号: 843417
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2c(CC)cccc2)CCC1)C
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-15-9-6-7-11-17(15)21-20(27)26-12-8-10-16(13-26)19-23-22-18(25(19)4)14-24(2)3/h6-7,9,11,16H,5,8,10,12-14H2,1-4H3,(H,21,27)
• InChIKey: IGSZLUCLICVYHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.532581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9530921
• LogD (pH = 7.4): 1.9395576
• Log P: 1.9907448
• 摩尔折射率: 111.0536 cm^3
• 极化性: 40.925156 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: 1.85
• LOG S: -3.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5