1-[4-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 697684
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: N1(C(=O)C)CCN(Cc2c(OCC(CN3CCOCC3)O)c(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H33N3O5/c1-17(25)24-8-6-22(7-9-24)14-18-4-3-5-20(27-2)21(18)29-16-19(26)15-23-10-12-28-13-11-23/h3-5,19,26H,6-16H2,1-2H3
• InChIKey: DWFAHYDABYWUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[(4-acetyl-1-piperazinyl)methyl]-6-methoxyphenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.960363
• LogD (pH = 7.4): -0.23400164
• Log P: -0.1568769
• 摩尔折射率: 110.9045 cm^3
• 极化性: 43.440292 Å^3
• 极化表面积: 74.71 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: 1.09
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7