2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethan-1-one

• ChemBase编号: 439368
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c2c([nH]c1COCC(=O)N1CC3N(CC1)CCN(C3)C)cccc2C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H27N5O2/c1-14-4-3-5-16-19(14)21-17(20-16)12-26-13-18(25)24-9-8-23-7-6-22(2)10-15(23)11-24/h3-5,15H,6-13H2,1-2H3,(H,20,21)
• InChIKey: ZLWGHBSLCMDMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethanone
• 别名: 2-methyl-8-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.701901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8896455
• LogD (pH = 7.4): -0.006962313
• Log P: 0.5942676
• 摩尔折射率: 100.3744 cm^3
• 极化性: 40.158646 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4