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

• ChemBase编号: 516360
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(cc(CN(C(c2ccncc2)C)C)cc1C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-10-17(11-14(2)19(13)23-16(4)22)12-21(5)15(3)18-6-8-20-9-7-18/h6-11,15H,12H2,1-5H3
• InChIKey: KQINZVLBTPNRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-{[methyl(1-pyridin-4-ylethyl)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): 0.6526364
• LogD (pH = 7.4): 2.4147205
• Log P: 3.472122
• 摩尔折射率: 92.69 cm^3
• 极化性: 35.873447 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6