4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 496046
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(=O)N(CCN(C1)Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C23H31N3O3/c1-24(14-19-6-4-3-5-7-19)16-21(27)18-29-22-10-8-20(9-11-22)15-26-13-12-25(2)23(28)17-26/h3-11,21,27H,12-18H2,1-2H3
• InChIKey: OPFZQHNFKKDNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one
• 别名: 4-(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}benzyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.079033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8277825
• LogD (pH = 7.4): 0.61573374
• Log P: 1.8166219
• 摩尔折射率: 115.3893 cm^3
• 极化性: 45.00507 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.91
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 9