2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 570538
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)COc2ccc(CN(Cc3c(cncc3)C)C)cc2)CCOCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-17-13-22-8-7-19(17)15-23(2)14-18-3-5-20(6-4-18)27-16-21(25)24-9-11-26-12-10-24/h3-8,13H,9-12,14-16H2,1-2H3
• InChIKey: VORJBRYHLPROJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-(3-methylpyridin-4-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.62
• LOG S: -1.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.9831789
• LogD (pH = 7.4): 0.7938482
• Log P: 1.6770858
• 摩尔折射率: 105.3355 cm^3
• 极化性: 40.729248 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0