4-{[4-(2-{1-[2-(thiophen-3-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 455683
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)Cc1ccsc1
• InChI: InChI=1S/C25H33N3O3S/c29-20-27-13-11-26(12-14-27)18-21-4-6-24(7-5-21)31-15-8-23-3-1-2-10-28(23)25(30)17-22-9-16-32-19-22/h4-7,9,16,19-20,23H,1-3,8,10-15,17-18H2
• InChIKey: ATCGYLSIYVTEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-{1-[2-(thiophen-3-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[4-(2-{1-[2-(thiophen-3-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-(4-{2-[1-(3-thienylacetyl)-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): 1.334417
• LogD (pH = 7.4): 2.5236356
• Log P: 2.6127
• 摩尔折射率: 127.6903 cm^3
• 极化性: 49.35696 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8