1-cyclopentanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 315622
• 分子式: C19H24FNO3
• 平均质量: 333.3971632
• 单一同位素质量: 333.17402185
• SMILES: C1(CN(C(=O)C2CCCC2)CCC1)(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H24FNO3/c20-16-8-6-14(7-9-16)12-19(18(23)24)10-3-11-21(13-19)17(22)15-4-1-2-5-15/h6-9,15H,1-5,10-13H2,(H,23,24)
• InChIKey: ZNEVKUYNVCMKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-cyclopentanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(cyclopentylcarbonyl)-3-(4-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.424243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4828317
• LogD (pH = 7.4): 0.72289735
• Log P: 3.5921044
• 摩尔折射率: 88.5018 cm^3
• 极化性: 34.22288 Å^3
• 极化表面积: 57.61 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: 3.49
• LOG S: -4.61
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4