2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 852350
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(27)15-4-8-21-18(14-15)17-5-9-22-20(23-17)25-12-6-16(7-13-25)24-10-2-1-3-11-24/h4-5,8-9,14,16H,1-3,6-7,10-13H2,(H,26,27)
• InChIKey: FCHHSXSTPUXROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-[2-(1,4'-bipiperidin-1'-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.625486
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.16289131
• LogD (pH = 7.4): -0.16092226
• Log P: -0.15929879
• Molar Refractivity: 104.1815 cm^3
• Polarizability: 40.548336 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -4.64
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4