2,6-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase编号: 678622
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(cc(cc1C)CN(C(Cc1nccc(c1)C)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H28N2O2/c1-14-7-8-22-20(9-14)12-17(4)23(6)13-19-10-15(2)21(16(3)11-19)25-18(5)24/h7-11,17H,12-13H2,1-6H3
• InChIKey: JLJCANRTMPVOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9696126
• LogD (pH = 7.4): 2.4810972
• Log P: 4.304028
• 摩尔折射率: 101.9084 cm^3
• 极化性: 39.408485 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7