1-({1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 530991
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H24FN3O2/c23-19-6-3-17(4-7-19)20-8-5-18(14-24-20)22(28)25-12-9-16(10-13-25)15-26-11-1-2-21(26)27/h3-8,14,16H,1-2,9-13,15H2
• InChIKey: JOTMYNYXTWYWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-fluorophenyl)pyridin-3-yl]carbonyl}piperidin-4-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): 2.169141
• LogD (pH = 7.4): 2.1706285
• Log P: 2.1706476
• 摩尔折射率: 105.1891 cm^3
• 极化性: 41.027996 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4