4-[(4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase编号: 525856
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1sccc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C24H31N3O3S/c28-19-26-14-12-25(13-15-26)18-20-6-8-22(9-7-20)30-16-10-21-4-1-2-11-27(21)24(29)23-5-3-17-31-23/h3,5-9,17,19,21H,1-2,4,10-16,18H2
• InChIKey: NPOWIPAKVOMTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• 别名: 4-(4-{2-[1-(2-thienylcarbonyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4866911
• LogD (pH = 7.4): 2.6759095
• Log P: 2.764974
• 摩尔折射率: 123.423 cm^3
• 极化性: 47.323032 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7