1-cyclobutanecarbonyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 783801
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H27FN2O2/c22-18-8-6-15(7-9-18)19-5-2-12-24(19)21(26)17-10-13-23(14-11-17)20(25)16-3-1-4-16/h6-9,16-17,19H,1-5,10-14H2
• InChIKey: CTSJJAJDDFAIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6876874
• LogD (pH = 7.4): 2.6876884
• Log P: 2.6876884
• 摩尔折射率: 98.2972 cm^3
• 极化性: 37.848644 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3