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

• ChemBase编号: 388324
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=O)N(CCN(C1)Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCN(C(=O)C1)C)O)CC
• InChI: InChI=1S/C20H33N3O4/c1-5-22(6-2)13-17(24)15-27-18-8-7-16(11-19(18)26-4)12-23-10-9-21(3)20(25)14-23/h7-8,11,17,24H,5-6,9-10,12-15H2,1-4H3
• InChIKey: GICGAZITRSLBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.068305
• LogD (pH = 7.4): -1.2127265
• Log P: 0.6480934
• 摩尔折射率: 106.7371 cm^3
• 极化性: 41.616913 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.78
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 10