2-{[1-(propan-2-yl)piperidin-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 407290
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N(C(c1c(C(F)(F)F)cccc1)C(=O)O)C(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H23F3N2O3/c1-11(2)23-9-7-12(8-10-23)16(24)22-15(17(25)26)13-5-3-4-6-14(13)18(19,20)21/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: OQMLYHSNQMVMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(propan-2-yl)piperidin-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [(1-isopropylpiperidin-4-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(1-isopropyl-4-piperidinyl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.541372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011091775
• LogD (pH = 7.4): 0.011888836
• Log P: 0.013696363
• 摩尔折射率: 90.6725 cm^3
• 极化性: 34.240665 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.64
• LOG S: -4.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6