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

• ChemBase编号: 391516
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)15-19-22-23-21(26(19)18-8-9-18)17-10-12-25(13-11-17)20(27)14-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3
• InChIKey: LZXCEAJLZRSDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-phenylethanone
• 别名: ({4-cyclopropyl-5-[1-(phenylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2394604
• LogD (pH = 7.4): 1.2188474
• Log P: 1.2690526
• 摩尔折射率: 108.3667 cm^3
• 极化性: 40.988888 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: 1.32
• LOG S: -3.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6