2-hydroxy-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid

• ChemBase编号: 346419
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC2N(CC1)CCN(C2)C)O
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H23N3O3/c1-17-4-6-19-7-5-18(11-13(19)10-17)9-12-2-3-15(20)14(8-12)16(21)22/h2-3,8,13,20H,4-7,9-11H2,1H3,(H,21,22)
• InChIKey: FBLQPEYJQITRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzoic acid
• 别名: 2-hydroxy-5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.714096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7659477
• LogD (pH = 7.4): -1.0886005
• Log P: -1.0982438
• 摩尔折射率: 85.6082 cm^3
• 极化性: 32.955208 Å^3
• 极化表面积: 67.25 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: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.2
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3