3-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 374662
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(N2CCN(Cc3ccc(OCC(CN(C)C)O)cc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H29N5O3/c1-23(2)14-17(26)15-28-18-5-3-16(4-6-18)13-24-9-11-25(12-10-24)19-20(27)22-8-7-21-19/h3-8,17,26H,9-15H2,1-2H3,(H,22,27)
• InChIKey: WCWBVSIHUHEKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-(4-{4-[3-(dimethylamino)-2-hydroxypropoxy]benzyl}piperazin-1-yl)pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.470154
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.784651
• LogD (pH = 7.4): -1.4683547
• Log P: 0.03410768
• 摩尔折射率: 108.641 cm^3
• 极化性: 41.83564 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.86
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 8