4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-1-methylpiperazin-2-one

• ChemBase编号: 845684
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C1(=O)N(CCN(C1)Cc1c(OCC(CN(C)C)O)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(C(=O)C1)C)OCC(CN(C)C)O
• InChI: InChI=1S/C18H29N3O4/c1-19(2)11-15(22)13-25-17-6-5-16(24-4)9-14(17)10-21-8-7-20(3)18(23)12-21/h5-6,9,15,22H,7-8,10-13H2,1-4H3
• InChIKey: HFMBVYMLLXFDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-1-methylpiperazin-2-one
• 别名: 4-{2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxybenzyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3587022
• LogD (pH = 7.4): -1.3874519
• Log P: -0.065522484
• 摩尔折射率: 97.2399 cm^3
• 极化性: 37.937347 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: 0.03
• LOG S: -3.1
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8