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

• ChemBase编号: 447514
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C(c1c(C(NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H25F3N2O3/c1-12(2)24-9-7-13(8-10-24)11-16(25)23-17(18(26)27)14-5-3-4-6-15(14)19(20,21)22/h3-6,12-13,17H,7-11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: IXCPBMXYRJRPKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5925462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19933993
• LogD (pH = 7.4): 0.19948737
• Log P: 0.20224598
• 摩尔折射率: 95.2476 cm^3
• 极化性: 36.05765 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7