4-[(4-fluorophenyl)methyl]-1-(pyrrolidin-3-ylmethyl)piperidine

• ChemBase编号: 539885
• 分子式: C17H25FN2
• 平均质量: 276.3922032
• 单一同位素质量: 276.20017703
• SMILES: N1(CC2CNCC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H25FN2/c18-17-3-1-14(2-4-17)11-15-6-9-20(10-7-15)13-16-5-8-19-12-16/h1-4,15-16,19H,5-13H2
• InChIKey: OXQQHVNXRBRISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(pyrrolidin-3-ylmethyl)piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(pyrrolidin-3-ylmethyl)piperidine
• 别名: 4-(4-fluorobenzyl)-1-(3-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4497197
• LogD (pH = 7.4): -1.6488087
• Log P: 2.7499762
• 摩尔折射率: 81.8657 cm^3
• 极化性: 31.756382 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.97
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4