3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 646511
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1nccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H20F3N3O3/c1-24-9-3-6-14(12(22)23)5-2-8-21(10-14)13-19-7-4-11(20-13)15(16,17)18/h4,7H,2-3,5-6,8-10H2,1H3,(H,22,23)
• InChIKey: ZXZZFXUKUWFNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1047263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5481052
• LogD (pH = 7.4): -0.12991093
• Log P: 2.8072226
• 摩尔折射率: 81.3094 cm^3
• 极化性: 29.8955 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7