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

• ChemBase编号: 378146
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(C(=O)NCC1)(C)C)Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C24H33N3O3/c1-24(2)23(29)25-13-14-27(24)16-20-9-11-22(12-10-20)30-18-21(28)17-26(3)15-19-7-5-4-6-8-19/h4-12,21,28H,13-18H2,1-3H3,(H,25,29)
• InChIKey: NSOSPAORJPRYQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4388268
• LogD (pH = 7.4): 1.3551961
• Log P: 2.594476
• 摩尔折射率: 119.6998 cm^3
• 极化性: 46.848404 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.62
• LOG S: -1.45
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9