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

• ChemBase编号: 313949
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H32N4O2/c30-24(28-14-10-21(11-15-28)9-8-20-5-2-1-3-6-20)17-23-25(31)27-13-16-29(23)19-22-7-4-12-26-18-22/h1-7,12,18,21,23H,8-11,13-17,19H2,(H,27,31)
• InChIKey: HAKOJBWTYBEMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5849166
• LogD (pH = 7.4): 2.1335595
• Log P: 2.1478503
• 摩尔折射率: 121.4108 cm^3
• 极化性: 47.213562 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7