N-[4-(3-fluorophenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 676702
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O/c1-26-14-11-21(12-15-26)27-13-3-6-22(27)23(28)25-20-9-7-17(8-10-20)18-4-2-5-19(24)16-18/h2,4-5,7-10,16,21-22H,3,6,11-15H2,1H3,(H,25,28)
• InChIKey: ADIYSMBSBJTUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(1-methyl-4-piperidinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.3064995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7681333
• LogD (pH = 7.4): 1.755743
• Log P: 3.5369418
• 摩尔折射率: 112.44 cm^3
• 极化性: 43.98736 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.9
• LOG S: -3.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4