1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 638444
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H37N5O2/c1-28-19-24(18-27-28)10-12-26(33)31-13-5-8-23(21-31)9-11-25(32)30-16-14-29(15-17-30)20-22-6-3-2-4-7-22/h2-4,6-7,18-19,23H,5,8-17,20-21H2,1H3
• InChIKey: PXURPPZFMOOSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-benzyl-4-(3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50714684
• LogD (pH = 7.4): 1.9411014
• Log P: 2.120069
• 摩尔折射率: 142.2449 cm^3
• 极化性: 50.43872 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.28
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8