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

• ChemBase编号: 789461
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C=O)CCN(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C23H31N3O3/c1-24(15-20-5-3-2-4-6-20)17-22(28)18-29-23-9-7-21(8-10-23)16-25-11-13-26(19-27)14-12-25/h2-10,19,22,28H,11-18H2,1H3
• InChIKey: BOELJYNOYBNEBY-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.3002384
• LogD (pH = 7.4): 0.6284965
• Log P: 1.8950692
• 摩尔折射率: 115.4889 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: 2.29
• LOG S: -0.71
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 9