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

• ChemBase编号: 317851
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(C(=O)NCC1)(C)C)Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C25H35N3O4/c1-25(2)24(30)26-12-13-28(25)16-20-10-11-22(31-4)23(14-20)32-18-21(29)17-27(3)15-19-8-6-5-7-9-19/h5-11,14,21,29H,12-13,15-18H2,1-4H3,(H,26,30)
• InChIKey: TYPQYLOJDRKIRH-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]-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
• 别名: 4-(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.545617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1576451
• LogD (pH = 7.4): 1.2389189
• Log P: 2.4368048
• 摩尔折射率: 126.163 cm^3
• 极化性: 49.36256 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: 3.36
• LOG S: -1.4
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9