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

• ChemBase编号: 496713
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C1(CC(=O)N2CCN(c3ccncc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C20H29N5O2/c26-19(24-13-11-23(12-14-24)16-5-7-21-8-6-16)15-18-20(27)22-9-10-25(18)17-3-1-2-4-17/h5-8,17-18H,1-4,9-15H2,(H,22,27)
• InChIKey: QBAAIPNHQNLMIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.45
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 103.7724 cm^3
• 极化性: 39.957054 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.145355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.556073
• LogD (pH = 7.4): -0.79781854
• Log P: 0.35599235