3-(cyclopropylmethyl)-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 673544
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C1(CN(c2ncccc2F)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncccc1F)CC1CC1
• InChI: InChI=1S/C15H19FN2O2/c16-12-3-1-7-17-13(12)18-8-2-6-15(10-18,14(19)20)9-11-4-5-11/h1,3,7,11H,2,4-6,8-10H2,(H,19,20)
• InChIKey: OBZHXUOHDQWPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(3-fluoro-2-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.423367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7013007
• LogD (pH = 7.4): 0.021533698
• Log P: 2.5206187
• 摩尔折射率: 73.5369 cm^3
• 极化性: 27.756084 Å^3
• 极化表面积: 53.43 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: 2.65
• LOG S: -3.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4