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

• ChemBase编号: 715102
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)COc2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-19(23(17)3)15-8-7-11-24(12-15)18(25)14-26-16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3
• InChIKey: BGFDQGXKHXCDON-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-phenoxyethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-phenoxyethanone
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(phenoxyacetyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• Acid pKa: 16.580105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39569414
• LogD (pH = 7.4): 0.59077233
• Log P: 0.64195937
• 摩尔折射率: 102.2417 cm^3
• 极化性: 38.719173 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: 1.02
• LOG S: -2.68
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6