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

• ChemBase编号: 639095
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCc2ccc(cc2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-7-9-17(10-8-16)11-12-20(27)26-13-5-6-18(14-26)21-23-22-19(25(21)4)15-24(2)3/h7-10,18H,5-6,11-15H2,1-4H3
• InChIKey: BSZBHORNPWGKKP-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)-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.879732
• LogD (pH = 7.4): 1.8661987
• Log P: 1.9173857
• 摩尔折射率: 110.6437 cm^3
• 极化性: 41.642193 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6