N-(2,5-dimethylphenyl)-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 712433
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cc(C)ccc1C
• InChI: InChI=1S/C18H27N3O2/c1-14-3-4-15(2)17(13-14)19-18(22)21-9-7-20(8-10-21)16-5-11-23-12-6-16/h3-4,13,16H,5-12H2,1-2H3,(H,19,22)
• InChIKey: QGVWTASKRWKMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-(2,5-dimethylphenyl)-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.588846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13202623
• LogD (pH = 7.4): 1.6022197
• Log P: 2.1599112
• 摩尔折射率: 93.9991 cm^3
• 极化性: 35.36493 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2