4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 459659
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C23H31N3O4/c1-25(13-18-6-4-3-5-7-18)15-20(27)17-30-22-12-19(8-9-21(22)29-2)14-26-11-10-24-23(28)16-26/h3-9,12,20,27H,10-11,13-17H2,1-2H3,(H,24,28)
• InChIKey: SJWMYCXURMHJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.504582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7886276
• LogD (pH = 7.4): 0.2518504
• Log P: 1.4352746
• 摩尔折射率: 116.9558 cm^3
• 极化性: 45.67927 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 2.32
• LOG S: -0.01
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9