8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 428963
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H26N6O2/c1-22-5-7-24-8-6-23(12-17(24)19(22)26)10-15-3-4-18(27-2)16(9-15)11-25-14-20-13-21-25/h3-4,9,13-14,17H,5-8,10-12H2,1-2H3
• InChIKey: ZRFJLTLNVKUJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989685
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8831898
• LogD (pH = 7.4): -0.1989663
• Log P: 0.2287286
• 摩尔折射率: 115.2806 cm^3
• 极化性: 39.511765 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5