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

• ChemBase编号: 648135
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(cc(cc1C)CNC(Cc1ccncc1)C)C)OC(=O)C
• Canonical SMILES: CC(Cc1ccncc1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H24N2O2/c1-13-9-18(10-14(2)19(13)23-16(4)22)12-21-15(3)11-17-5-7-20-8-6-17/h5-10,15,21H,11-12H2,1-4H3
• InChIKey: BYLUXRZVMLTBST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.030436909
• LogD (pH = 7.4): 1.0748217
• Log P: 3.3777354
• 摩尔折射率: 92.1503 cm^3
• 极化性: 35.79753 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.77
• LOG S: -1.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7