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

• ChemBase编号: 505078
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)16-7-5-6-8-17(16)20(27)25-11-9-15(10-12-25)19-22-21-18(24(19)4)13-23(2)3/h5-8,15H,9-13H2,1-4H3
• InChIKey: ZGXMCCWXZXBRGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479952
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6579226
• LogD (pH = 7.4): 0.32963094
• Log P: 0.38097027
• 摩尔折射率: 107.5069 cm^3
• 极化性: 39.721676 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.55
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5