4-(2,3-dihydro-1H-inden-2-yl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 532245
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(CC(=O)N2CCN(Cc3cnccc3)CC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N5O2/c31-24(29-12-10-28(11-13-29)18-19-4-3-7-26-17-19)16-23-25(32)27-8-9-30(23)22-14-20-5-1-2-6-21(20)15-22/h1-7,17,22-23H,8-16,18H2,(H,27,32)
• InChIKey: ZSFGSZRFINTPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6572918
• LogD (pH = 7.4): 0.72025853
• Log P: 0.9474333
• 摩尔折射率: 123.8207 cm^3
• 极化性: 47.93019 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -0.77
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5