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

• ChemBase编号: 409988
• 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)Cc2c(OC)cccc2)CC1)CN(C)C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)14-18-21-22-20(24(18)3)15-9-11-25(12-10-15)19(26)13-16-7-5-6-8-17(16)27-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: YOIBWVZNARYCDE-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-methoxyphenyl)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-methoxyphenyl)ethanone
• 别名: 1-(5-{1-[(2-methoxyphenyl)acetyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39307594
• LogD (pH = 7.4): 0.59447753
• Log P: 0.64581686
• 摩尔折射率: 107.6187 cm^3
• 极化性: 40.55554 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: 1.26
• LOG S: -2.98
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6