1-(piperidin-1-yl)-2-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 742724
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N1CCCCC1)CN1CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H31N5O/c28-22(26-10-2-1-3-11-26)19-25-15-13-24(14-16-25)17-20-5-7-21(8-6-20)18-27-12-4-9-23-27/h4-9,12H,1-3,10-11,13-19H2
• InChIKey: SOYQUVUZATZIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-(4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20894065
• LogD (pH = 7.4): 1.467373
• Log P: 1.8828543
• 摩尔折射率: 124.009 cm^3
• 极化性: 43.392353 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6