1-(2,6-dimethylpyridin-4-yl)-4-[4-(propan-2-yloxy)benzoyl]piperazine

• ChemBase编号: 605986
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)26-20-7-5-18(6-8-20)21(25)24-11-9-23(10-12-24)19-13-16(3)22-17(4)14-19/h5-8,13-15H,9-12H2,1-4H3
• InChIKey: OPALDURVUORDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[4-(propan-2-yloxy)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(4-isopropoxybenzoyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(4-isopropoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75885403
• LogD (pH = 7.4): 1.0581849
• Log P: 2.6702576
• 摩尔折射率: 104.1351 cm^3
• 极化性: 39.356827 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4