4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-N-(pyridin-4-ylmethyl)aniline

• ChemBase编号: 855383
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2ccc(NCc3ccncc3)cc2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1ccc(cc1)NCc1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-24-10-11-25-12-13-26(16-20(25)15-24)21(27)18-2-4-19(5-3-18)23-14-17-6-8-22-9-7-17/h2-9,20,23H,10-16H2,1H3
• InChIKey: HZBQWECOOAUZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• IUPAC传统名: 4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• 别名: 4-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-N-(pyridin-4-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 19.639442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4628553
• LogD (pH = 7.4): 0.39370695
• Log P: 1.0048233
• 摩尔折射率: 109.3497 cm^3
• 极化性: 41.162453 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.53
• LOG S: -1.87
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4