2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 780326
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c19-15-5-3-13(4-6-15)16-2-1-9-22(16)18(24)14-7-10-21(11-8-14)12-17(20)23/h3-6,14,16H,1-2,7-12H2,(H2,20,23)
• InChIKey: IRRGLVZNHWJZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.874565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8232977
• LogD (pH = 7.4): 0.6832482
• Log P: 0.9074699
• 摩尔折射率: 89.9326 cm^3
• 极化性: 34.59147 Å^3
• 极化表面积: 66.64 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: 1.07
• LOG S: -2.54
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4