1-[(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 610645
• 分子式: C27H31FN4O
• 平均质量: 446.5596432
• 单一同位素质量: 446.24818985
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCC(CC1)CN1CCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C27H31FN4O/c1-20-5-2-8-25(15-20)32-19-23(27(29-32)22-6-3-7-24(28)16-22)18-30-13-10-21(11-14-30)17-31-12-4-9-26(31)33/h2-3,5-8,15-16,19,21H,4,9-14,17-18H2,1H3
• InChIKey: IYIYNGCGUQNHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6072577
• LogD (pH = 7.4): 3.3133087
• Log P: 4.6309643
• 摩尔折射率: 130.4198 cm^3
• 极化性: 51.320328 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: 4.61
• LOG S: -5.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6