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

• ChemBase编号: 562893
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H29N3O5/c1-25-17-4-2-3-15(11-22-6-5-20-18(24)13-22)19(17)27-14-16(23)12-21-7-9-26-10-8-21/h2-4,16,23H,5-14H2,1H3,(H,20,24)
• InChIKey: LXTQGGMUSSHFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-2-one
• 别名: 4-{2-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.579772
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7411449
• LogD (pH = 7.4): -0.5626688
• Log P: -0.507699
• 摩尔折射率: 101.4177 cm^3
• 极化性: 39.76874 Å^3
• 极化表面积: 83.5 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: 2
• Log P: 0.46
• LOG S: 1.59
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 7