2-(4-phenylpiperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 631058
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccnc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-21(26-14-12-25(13-15-26)20-16-22-8-9-23-20)17-24-10-6-19(7-11-24)18-4-2-1-3-5-18/h1-5,8-9,16,19H,6-7,10-15,17H2
• InChIKey: ZPJQULYCDAZKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(4-phenylpiperidin-1-yl)acetyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88029176
• LogD (pH = 7.4): 0.8674924
• Log P: 1.477104
• 摩尔折射率: 107.0222 cm^3
• 极化性: 40.726757 Å^3
• 极化表面积: 52.57 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: 1.77
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4