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

• ChemBase编号: 552991
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: C(C(=O)N1CCN(Cc2ncccc2)CC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5O2/c31-24(30-17-15-28(16-18-30)20-22-10-4-5-11-26-22)19-23-25(32)27-12-14-29(23)13-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-11,23H,6,9,12-20H2,(H,27,32)
• InChIKey: QQOTZYYOGIUPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5965068
• LogD (pH = 7.4): 1.2013766
• Log P: 1.3738183
• 摩尔折射率: 124.9197 cm^3
• 极化性: 48.74082 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: -1.45
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8