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

• ChemBase编号: 743946
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: C1(C(=O)O)(CN(CC2CC2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)CC1CC1)C(=O)O
• InChI: InChI=1S/C17H22FNO2/c18-15-6-4-13(5-7-15)10-17(16(20)21)8-1-9-19(12-17)11-14-2-3-14/h4-7,14H,1-3,8-12H2,(H,20,21)
• InChIKey: VYBOYJNCTHNLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5680559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.741999
• LogD (pH = 7.4): 0.7456172
• Log P: 0.74585295
• 摩尔折射率: 79.5714 cm^3
• 极化性: 30.827114 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5