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

• ChemBase编号: 723860
• 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)C(c2ccccc2)(C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,17-11-7-6-8-12-17)20(27)26-13-9-10-16(14-26)19-23-22-18(25(19)5)15-24(3)4/h6-8,11-12,16H,9-10,13-15H2,1-5H3
• InChIKey: XWGLOADCIDYWJR-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-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(2-methyl-2-phenylpropanoyl)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): 1.0207425
• LogD (pH = 7.4): 2.007209
• Log P: 2.058396
• 摩尔折射率: 110.077 cm^3
• 极化性: 41.717854 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5