N-[2-(3-phenylpiperidin-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 625641
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-20(18-15-25-12-8-21-13-19(25)23-18)22-9-11-24-10-4-7-17(14-24)16-5-2-1-3-6-16/h1-3,5-6,15,17,21H,4,7-14H2,(H,22,26)
• InChIKey: CWHQFELHFDDTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(3-phenyl-1-piperidinyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3606417
• LogD (pH = 7.4): 0.4560256
• Log P: 1.3663963
• 摩尔折射率: 102.8463 cm^3
• 极化性: 39.427727 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5