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

• ChemBase编号: 862249
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C25H33N3O3S/c1-20-10-17-32-24(20)25(30)28-11-3-2-4-22(28)9-16-31-23-7-5-21(6-8-23)18-26-12-14-27(19-29)15-13-26/h5-8,10,17,19,22H,2-4,9,11-16,18H2,1H3
• InChIKey: ZQHQDNFNRZLGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• 别名: 4-[4-(2-{1-[(3-methyl-2-thienyl)carbonyl]-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): 2.0001125
• LogD (pH = 7.4): 3.189331
• Log P: 3.2783954
• 摩尔折射率: 128.4642 cm^3
• 极化性: 49.078697 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: 3.57
• LOG S: -2.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7