4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one

• ChemBase编号: 568653
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C1(=O)N(CCN(C1)Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H33N3O4/c1-22-10-11-24(15-21(22)26)13-17-6-7-19(27-2)20(12-17)28-16-18(25)14-23-8-4-3-5-9-23/h6-7,12,18,25H,3-5,8-11,13-16H2,1-2H3
• InChIKey: LTMYIHHXFUJBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• 别名: 4-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methoxybenzyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6404102
• LogD (pH = 7.4): -0.5494612
• Log P: 0.7848436
• 摩尔折射率: 109.3819 cm^3
• 极化性: 42.731285 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.36
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8