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

• ChemBase编号: 731822
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)COc2c(C)cccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)COc1ccccc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-7-5-6-8-17(15)27-14-19(26)25-11-9-16(10-12-25)20-22-21-18(24(20)4)13-23(2)3/h5-8,16H,9-14H2,1-4H3
• InChIKey: AFINMVCXSUYQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methylphenoxy)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-methylphenoxy)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 16.585823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.039419502
• LogD (pH = 7.4): 0.94813395
• Log P: 0.9994733
• 摩尔折射率: 107.4369 cm^3
• 极化性: 40.483116 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.14
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6