2-(3-phenylpyrrolidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 368219
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CN2CC(CC2)c2ccccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20(16-23-9-6-18(15-23)17-4-2-1-3-5-17)25-12-10-24(11-13-25)19-14-21-7-8-22-19/h1-5,7-8,14,18H,6,9-13,15-16H2
• InChIKey: QIZGZJIZKSOBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpyrrolidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-phenylpyrrolidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(3-phenylpyrrolidin-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): -1.445912
• LogD (pH = 7.4): 0.3260022
• Log P: 1.110489
• 摩尔折射率: 102.3442 cm^3
• 极化性: 38.88402 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: 1.52
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4