1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 431031
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)COc2cnccc2)CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)COc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c24-20(15-25-19-6-3-7-21-14-19)23-10-8-22(9-11-23)18-12-16-4-1-2-5-17(16)13-18/h1-7,14,18H,8-13,15H2
• InChIKey: FPOPWKYCLCLWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(pyridin-3-yloxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.560497
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40738335
• LogD (pH = 7.4): 1.30561
• Log P: 1.6762044
• 摩尔折射率: 96.462 cm^3
• 极化性: 37.39592 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4