2-[4-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 820969
• 分子式: C23H38N4O5
• 平均质量: 450.57162
• 单一同位素质量: 450.28422034
• SMILES: C(=O)(CN1CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)N(C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C23H38N4O5/c1-24(2)23(29)17-26-8-6-25(7-9-26)15-19-4-5-21(22(14-19)30-3)32-18-20(28)16-27-10-12-31-13-11-27/h4-5,14,20,28H,6-13,15-18H2,1-3H3
• InChIKey: YLVCFFFEJQWPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-(4-{4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9959056
• LogD (pH = 7.4): -0.5194372
• Log P: -0.26537842
• 摩尔折射率: 124.3335 cm^3
• 极化性: 48.64345 Å^3
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.01
• LOG S: 0.98
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 9