1-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 502142
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)CN1CCCC1=O)n1cccn1
• InChI: InChI=1S/C20H25FN4O/c21-18-6-7-19(25-11-3-8-22-25)17(12-18)15-23-9-1-4-16(13-23)14-24-10-2-5-20(24)26/h3,6-8,11-12,16H,1-2,4-5,9-10,13-15H2
• InChIKey: QDDNWWHIRXFAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6470392
• LogD (pH = 7.4): 1.1201397
• Log P: 2.126024
• 摩尔折射率: 100.5156 cm^3
• 极化性: 38.587433 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5