2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(2-fluoro-4-methylphenyl)acetic acid

• ChemBase ID: 850916
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(c2c(cc(cc2)C)F)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)C)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C20H28FN3O3/c1-14-5-6-15(16(21)13-14)17(18(25)26)23-11-7-20(8-12-23,19(22)27)24-9-3-2-4-10-24/h5-6,13,17H,2-4,7-12H2,1H3,(H2,22,27)(H,25,26)
• InChIKey: XYRDPIVLSUSKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(2-fluoro-4-methylphenyl)acetic acid
• IUPAC Traditional name: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](2-fluoro-4-methylphenyl)acetic acid
• Synonyms: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](2-fluoro-4-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5889717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6815925
• LogD (pH = 7.4): -0.74406826
• Log P: -0.7357371
• Molar Refractivity: 101.2279 cm^3
• Polarizability: 39.03666 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -6.14
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 5