8-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 559582
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: C12CN(C3CCN(Cc4cnccc4)CC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N5O/c24-18-17-14-23(11-10-22(17)9-6-20-18)16-3-7-21(8-4-16)13-15-2-1-5-19-12-15/h1-2,5,12,16-17H,3-4,6-11,13-14H2,(H,20,24)
• InChIKey: YLUUSJOKINSGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[1-(pyridin-3-ylmethyl)piperidin-4-yl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.369723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.146131
• LogD (pH = 7.4): -1.7173481
• Log P: -0.49395603
• 摩尔折射率: 94.5248 cm^3
• 极化性: 36.96819 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.8
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3