8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 447071
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H25N5O2/c1-21-9-11-23-12-10-22(13-17(23)19(21)25)14-18-20-7-8-24(18)15-3-5-16(26-2)6-4-15/h3-8,17H,9-14H2,1-2H3
• InChIKey: LCAXDACCFTUABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.985468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78360295
• LogD (pH = 7.4): 0.49611467
• Log P: 0.599246
• 摩尔折射率: 109.8659 cm^3
• 极化性: 39.303455 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4