1-methyl-4-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine

• ChemBase编号: 608360
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H30N6O/c1-21-5-9-24(10-6-21)19(26)16-3-4-20-18(13-16)25-12-11-23-8-7-22(2)14-17(23)15-25/h3-4,13,17H,5-12,14-15H2,1-2H3
• InChIKey: ZRTRURGBNVTYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyridine-4-carbonyl)piperazine
• 别名: 2-methyl-8-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3583748
• LogD (pH = 7.4): -0.36723882
• Log P: 0.35719302
• 摩尔折射率: 105.3355 cm^3
• 极化性: 39.73627 Å^3
• 极化表面积: 46.16 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 46.16 Å^2
• 可自由旋转的化学键: 2