2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 478388
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(C(=O)O)c2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCC(CC1)(C(=O)N)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-27-15-6-5-14(13-21-15)16(17(24)25)22-11-7-19(8-12-22,18(20)26)23-9-3-2-4-10-23/h5-6,13,16H,2-4,7-12H2,1H3,(H2,20,26)(H,24,25)
• InChIKey: HYYILTFJAWSNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid
• Synonyms: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](6-methoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3667061
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.108584
• LogD (pH = 7.4): -2.1821902
• Log P: -2.1759088
• Molar Refractivity: 100.5901 cm^3
• Polarizability: 39.23926 Å^3
• Polar Surface Area: 108.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.07
• LOG S: -4.93
• Polar Surface Area: 108.99 Å^2
• Rotatable Bonds: 6