1-(2-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 620273
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c1-2-19(24)23-11-3-4-18(23)20(25)22-12-9-16(10-13-22)14-15-5-7-17(21)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3
• InChIKey: HYCBHAXJZZQAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-(2-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-1-yl)propan-1-one
• 别名: 4-(4-fluorobenzyl)-1-(1-propionylprolyl)piperidine

理论计算性质

Provided by Chembridge

• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.82

JChem

• 摩尔折射率: 95.4757 cm^3
• 极化性: 36.661797 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.712206
• LogD (pH = 7.4): 2.7122061
• Log P: 2.7122061