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

• ChemBase编号: 505951
• 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)CCc2c(OC)cccc2)CC1)CN(C)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)15-19-22-23-21(25(19)3)17-11-13-26(14-12-17)20(27)10-9-16-7-5-6-8-18(16)28-4/h5-8,17H,9-15H2,1-4H3
• InChIKey: NTQDDLPGODYEOP-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)-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(2-methoxyphenyl)propan-1-one
• 别名: 1-(5-{1-[3-(2-methoxyphenyl)propanoyl]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): 0.051492624
• LogD (pH = 7.4): 1.0390462
• Log P: 1.0903856
• 摩尔折射率: 112.2197 cm^3
• 极化性: 42.396713 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: 1.77
• LOG S: -3.52
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7