4-{[4-(2-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 435324
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C29H35N5O3/c35-23-32-19-17-31(18-20-32)22-24-5-11-28(12-6-24)37-21-13-26-4-1-2-15-33(26)29(36)25-7-9-27(10-8-25)34-16-3-14-30-34/h3,5-12,14,16,23,26H,1-2,4,13,15,17-22H2
• InChIKey: DJTKBWIUHYAAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6595708
• LogD (pH = 7.4): 2.848846
• Log P: 2.9379113
• 摩尔折射率: 144.8948 cm^3
• 极化性: 55.722626 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.71
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8