3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropanesulfonyl)piperidine-3-carboxylic acid

• ChemBase编号: 380818
• 分子式: C13H20F3NO4S
• 平均质量: 343.3624096
• 单一同位素质量: 343.10651379
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC2CC2)CCC1)CCC(F)(F)F
• Canonical SMILES: OC(=O)C1(CCCN(C1)S(=O)(=O)CCC(F)(F)F)CC1CC1
• InChI: InChI=1S/C13H20F3NO4S/c14-13(15,16)5-7-22(20,21)17-6-1-4-12(9-17,11(18)19)8-10-2-3-10/h10H,1-9H2,(H,18,19)
• InChIKey: JXZXRSOZHCBLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropanesulfonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(3,3,3-trifluoropropanesulfonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(3,3,3-trifluoropropyl)sulfonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2112226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4086352
• LogD (pH = 7.4): -1.3271048
• Log P: 1.7170327
• 摩尔折射率: 72.5633 cm^3
• 极化性: 28.648342 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.43
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6