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

• ChemBase编号: 593034
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H24N6O/c26-19(18(24-8-1-2-9-24)16-4-3-5-20-14-16)25-12-10-23(11-13-25)17-15-21-6-7-22-17/h3-7,14-15,18H,1-2,8-13H2
• InChIKey: IZFRRUWHEXQJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-{4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6348772
• LogD (pH = 7.4): -0.008542439
• Log P: 0.3304692
• 摩尔折射率: 99.9786 cm^3
• 极化性: 38.062386 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4