({6-[4-(2-methoxyethoxy)phenyl]pyridin-3-yl}methyl)dimethylamine

• ChemBase编号: 738198
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(c2ccc(cc2)OCCOC)ccc(c1)CN(C)C
• Canonical SMILES: COCCOc1ccc(cc1)c1ccc(cn1)CN(C)C
• InChI: InChI=1S/C17H22N2O2/c1-19(2)13-14-4-9-17(18-12-14)15-5-7-16(8-6-15)21-11-10-20-3/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: VRVJEORCRPPVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[4-(2-methoxyethoxy)phenyl]pyridin-3-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[4-(2-methoxyethoxy)phenyl]pyridin-3-yl}methyl)dimethylamine
• 别名: ({6-[4-(2-methoxyethoxy)phenyl]pyridin-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18022911
• LogD (pH = 7.4): 1.5924174
• Log P: 2.525399
• 摩尔折射率: 84.7147 cm^3
• 极化性: 34.36043 Å^3
• 极化表面积: 34.59 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: 1.87
• LOG S: -1.88
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7