1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 823214
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(CC2)O)C(c2n(ccc2)CC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H24N4O3/c1-13-17-3-2-6-21(17)9-10-22(13)18(24)16-11-15(25-19-16)12-20-7-4-14(23)5-8-20/h2-3,6,11,13-14,23H,4-5,7-10,12H2,1H3
• InChIKey: CNPXTOZKVRBUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-({3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9891741
• LogD (pH = 7.4): 0.28228706
• Log P: 0.39417595
• 摩尔折射率: 94.7397 cm^3
• 极化性: 35.590736 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.21
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3