6-(3-chlorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 406040
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1CCC(CC1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC(CC1)O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-8-26-18(14-4-3-5-15(22)11-14)13-25-12-17(23-19(25)21(26)29)20(28)24-9-6-16(27)7-10-24/h2-5,11-13,16,27H,1,6-10H2
• InChIKey: JKBUXDFQEAIMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-(4-hydroxypiperidine-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-(4-hydroxypiperidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-[(4-hydroxypiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5758305
• LogD (pH = 7.4): 1.5758305
• Log P: 1.5758305
• 摩尔折射率: 111.5418 cm^3
• 极化性: 41.573116 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.26
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4