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

• ChemBase编号: 561924
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: N1(CC(=O)NCC1)Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H31N3O5/c1-27-19-10-15(11-23-9-6-21-20(26)13-23)2-3-18(19)28-14-17(25)12-22-7-4-16(24)5-8-22/h2-3,10,16-17,24-25H,4-9,11-14H2,1H3,(H,21,26)
• InChIKey: PHYAXTYEMXQNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56251
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.895187
• LogD (pH = 7.4): -1.8263134
• Log P: -0.97113895
• 摩尔折射率: 106.0675 cm^3
• 极化性: 41.53301 Å^3
• 极化表面积: 94.5 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: 3
• Log P: -1.37
• LOG S: -2.21
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 8