6-(3-chlorophenyl)-2-[2-(hydroxymethyl)piperidine-1-carbonyl]-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 667346
• 分子式: C22H23ClN4O3
• 平均质量: 426.89602
• 单一同位素质量: 426.1458683
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1C(CO)CCCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCCC1CO)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O3/c1-2-9-27-19(15-6-5-7-16(23)11-15)13-25-12-18(24-20(25)22(27)30)21(29)26-10-4-3-8-17(26)14-28/h2,5-7,11-13,17,28H,1,3-4,8-10,14H2
• InChIKey: STLNBGLWEYPDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-[2-(hydroxymethyl)piperidine-1-carbonyl]-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-2-[2-(hydroxymethyl)piperidine-1-carbonyl]-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-{[2-(hydroxymethyl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.0938635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.477802
• LogD (pH = 7.4): 2.477802
• Log P: 2.477802
• 摩尔折射率: 115.922 cm^3
• 极化性: 43.406662 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.71
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 5