1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 508921
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cn2c(n1)CNCC2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-18(12-15-4-2-1-3-5-15)16-6-9-23(10-7-16)20(26)17-14-24-11-8-21-13-19(24)22-17/h1-5,14,16,18,21,25H,6-13H2
• InChIKey: MYAHSPQZJPAVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-4-yl)-2-phenylethanol
• 别名: 2-phenyl-1-[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03585433
• LogD (pH = 7.4): 1.0129613
• Log P: 1.0738467
• 摩尔折射率: 100.5954 cm^3
• 极化性: 38.523727 Å^3
• 极化表面积: 70.39 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: 2
• Log P: -0.11
• LOG S: -3.0
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4