4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 354370
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)CN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-19(2)26(3)16-22(29)18-32-24-14-20(10-11-23(24)31-4)15-27-12-13-28(25(30)17-27)21-8-6-5-7-9-21/h5-11,14,19,22,29H,12-13,15-18H2,1-4H3
• InChIKey: ZSZVISHQZLECAT-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]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxybenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.078953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2598794
• LogD (pH = 7.4): 0.49980348
• Log P: 2.365819
• 摩尔折射率: 126.1849 cm^3
• 极化性: 49.352654 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: 3.83
• LOG S: -2.72
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8