[(6-methoxypyridin-3-yl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 591048
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: n1c(ccc(CN(CC2CCOCC2)C)c1)OC
• Canonical SMILES: COc1ccc(cn1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C14H22N2O2/c1-16(10-12-5-7-18-8-6-12)11-13-3-4-14(17-2)15-9-13/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: SAZKYMONCWKVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7024735
• LogD (pH = 7.4): -0.17063145
• Log P: 1.5555433
• 摩尔折射率: 72.514 cm^3
• 极化性: 28.16806 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.32
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5