1-phenyl-4-[4-(piperidin-1-yl)pentanoyl]piperazin-2-one

• ChemBase编号: 620850
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCC(N1CCCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-17(21-12-6-3-7-13-21)10-11-19(24)22-14-15-23(20(25)16-22)18-8-4-2-5-9-18/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3
• InChIKey: ZQZLWTAOSHFQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[4-(piperidin-1-yl)pentanoyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[4-(piperidin-1-yl)pentanoyl]piperazin-2-one
• 别名: 1-phenyl-4-[4-(1-piperidinyl)pentanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302906
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7103653
• LogD (pH = 7.4): -0.5380396
• Log P: 1.7060037
• 摩尔折射率: 99.2123 cm^3
• 极化性: 38.58285 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5