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

• ChemBase编号: 530872
• 分子式: C16H30N6O
• 平均质量: 322.449
• 单一同位素质量: 322.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)NCCC)CC1)CN(C)C)CC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C16H30N6O/c1-5-9-17-16(23)21-10-7-13(8-11-21)15-19-18-14(12-20(3)4)22(15)6-2/h13H,5-12H2,1-4H3,(H,17,23)
• InChIKey: FOPHLGOQSPMEED-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-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}-N-propylpiperidine-1-carboxamide
• 别名: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1766615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93917584
• LogD (pH = 7.4): 0.044604782
• Log P: 0.09541715
• 摩尔折射率: 94.0282 cm^3
• 极化性: 35.113136 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6