2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 779850
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc(=O)c(co2)OC)CCC1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H25N5O4/c1-21(2)10-16-19-20-17(22(16)3)12-6-5-7-23(9-12)18(25)14-8-13(24)15(26-4)11-27-14/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: FTPLAZRHNBQKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxypyran-4-one
• 别名: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.604443
• LogD (pH = 7.4): -0.6179764
• Log P: -0.5667894
• 摩尔折射率: 103.5953 cm^3
• 极化性: 37.967373 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.16
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5