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

• ChemBase编号: 574598
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)COc2ccc(CNC(Cc3ccncc3)C)cc2)CCOCC1
• Canonical SMILES: CC(Cc1ccncc1)NCc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-17(14-18-6-8-22-9-7-18)23-15-19-2-4-20(5-3-19)27-16-21(25)24-10-12-26-13-11-24/h2-9,17,23H,10-16H2,1H3
• InChIKey: ZDDYYIHYNVNLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9210044
• LogD (pH = 7.4): -0.8035748
• Log P: 1.4858527
• 摩尔折射率: 104.1734 cm^3
• 极化性: 40.73064 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.0
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8