1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 681297
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1nc(cn1CC1CCN(C(=O)C(=O)c2ccccc2)CC1)C1CC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18(16-4-2-1-3-5-16)19(25)22-10-8-14(9-11-22)12-23-13-17(20-21-23)15-6-7-15/h1-5,13-15H,6-12H2
• InChIKey: AVOIGWHDJOLFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3595269
• LogD (pH = 7.4): 2.3595307
• Log P: 2.359531
• 摩尔折射率: 105.4614 cm^3
• 极化性: 35.763847 Å^3
• 极化表面积: 68.09 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: 1.1
• LOG S: -2.61
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5