3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-4-(3-phenylpropyl)piperazin-2-one

• ChemBase编号: 508474
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: C(C(=O)N1CCN(Cc2cnccc2)CC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5O2/c31-24(30-16-14-28(15-17-30)20-22-8-4-10-26-19-22)18-23-25(32)27-11-13-29(23)12-5-9-21-6-2-1-3-7-21/h1-4,6-8,10,19,23H,5,9,11-18,20H2,(H,27,32)
• InChIKey: QPZDFZFBVDJCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-4-(3-phenylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-4-(3-phenylpropyl)piperazin-2-one
• 别名: 3-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-4-(3-phenylpropyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.320628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2589862
• LogD (pH = 7.4): 1.0834064
• Log P: 1.2923464
• 摩尔折射率: 125.4419 cm^3
• 极化性: 48.739975 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 2.9
• LOG S: -1.21
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8