8-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 742435
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C12CN(C(=O)c3ccc(N4CCN(CC4)C)cc3)CCN1CCNC2=O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H27N5O2/c1-21-8-10-22(11-9-21)16-4-2-15(3-5-16)19(26)24-13-12-23-7-6-20-18(25)17(23)14-24/h2-5,17H,6-14H2,1H3,(H,20,25)
• InChIKey: ZXDFQDVUMHLCBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.304352
• LogD (pH = 7.4): -0.5121547
• Log P: 0.008669363
• 摩尔折射率: 102.0384 cm^3
• 极化性: 38.48082 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.14
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2