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

• ChemBase编号: 349456
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)14-18-21-22-20(24(18)3)16-9-7-11-25(13-16)19(26)12-15-8-5-6-10-17(15)27-4/h5-6,8,10,16H,7,9,11-14H2,1-4H3
• InChIKey: DFCMYUDQWRAUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{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-(3-{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-3-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): -0.23592919
• LogD (pH = 7.4): 0.75053734
• Log P: 0.8017243
• 摩尔折射率: 107.4647 cm^3
• 极化性: 40.555458 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: 1.3
• LOG S: -3.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6