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

• ChemBase编号: 756251
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(OC)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-26-19(15-24(2)3)22-23-21(26)16-10-12-25(13-11-16)20(27)14-17-8-6-7-9-18(17)28-4/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: RVNGPIOJBXDQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-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-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methoxyphenyl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(2-methoxyphenyl)acetyl]piperidin-4-yl}-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): -0.031967953
• LogD (pH = 7.4): 0.95181245
• Log P: 1.0026249
• 摩尔折射率: 112.3673 cm^3
• 极化性: 42.39537 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.54
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7