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

• ChemBase编号: 331907
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H31N3O4/c1-14(2)21(3)11-16(23)13-26-18-9-15(5-6-17(18)25-4)10-22-8-7-20-19(24)12-22/h5-6,9,14,16,23H,7-8,10-13H2,1-4H3,(H,20,24)
• InChIKey: HCQLIOIQKKCMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1330428
• LogD (pH = 7.4): -1.3816196
• Log P: 0.4841844
• 摩尔折射率: 101.5106 cm^3
• 极化性: 39.777885 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.94
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9