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

• ChemBase编号: 541351
• 分子式: C24H40N4O4
• 平均质量: 448.5988
• 单一同位素质量: 448.30495578
• SMILES: C(=O)(CN1CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C24H40N4O4/c1-25(2)24(30)18-28-13-11-27(12-14-28)16-20-7-8-22(31-3)23(15-20)32-19-21(29)17-26-9-5-4-6-10-26/h7-8,15,21,29H,4-6,9-14,16-19H2,1-3H3
• InChIKey: KKPJEENKBABANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8869457
• LogD (pH = 7.4): -0.71931595
• Log P: 0.8034882
• 摩尔折射率: 127.401 cm^3
• 极化性: 49.778744 Å^3
• 极化表面积: 68.72 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -0.22
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 9