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

• ChemBase编号: 752242
• 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(C(c3cnccc3)C)C)cc2)CCOCC1
• Canonical SMILES: CC(c1cccnc1)N(Cc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O3/c1-17(19-4-3-9-22-14-19)23(2)15-18-5-7-20(8-6-18)27-16-21(25)24-10-12-26-13-11-24/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: QYVSATXVQUQGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.117765
• LogD (pH = 7.4): 0.6553428
• Log P: 1.5802394
• 摩尔折射率: 104.7131 cm^3
• 极化性: 40.8055 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7