3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 774689
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C22H29FN4O/c23-20-5-6-21(27-13-3-10-24-27)19(16-20)17-25-14-8-18(9-15-25)4-7-22(28)26-11-1-2-12-26/h3,5-6,10,13,16,18H,1-2,4,7-9,11-12,14-15,17H2
• InChIKey: HGFVRJNCMCRCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07924568
• LogD (pH = 7.4): 1.6452258
• Log P: 2.8956509
• 摩尔折射率: 109.8934 cm^3
• 极化性: 42.268375 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6