1-(4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one

• ChemBase编号: 369810
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)C(CCC)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)CN(C)C)CCC
• InChI: InChI=1S/C18H33N5O/c1-5-7-15(8-6-2)18(24)22-11-9-17(10-12-22)23-14-16(19-20-23)13-21(3)4/h14-15,17H,5-13H2,1-4H3
• InChIKey: VHELQLGRTYKHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one
• IUPAC传统名: 1-(4-{4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one
• 别名: N,N-dimethyl-1-{1-[1-(2-propylpentanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9309032
• LogD (pH = 7.4): 2.2056673
• Log P: 2.318596
• 摩尔折射率: 108.6666 cm^3
• 极化性: 37.72629 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.43
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8