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

• ChemBase ID: 774029
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H19N5O2/c26-19(27)16-3-9-22-18(13-16)17-4-10-23-20(24-17)25-11-5-15(6-12-25)14-1-7-21-8-2-14/h1-4,7-10,13,15H,5-6,11-12H2,(H,26,27)
• InChIKey: JZWUTNNMXFKUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.6429148
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3386644
• LogD (pH = 7.4): -0.12582618
• Log P: 1.5044489
• Molar Refractivity: 101.2171 cm^3
• Polarizability: 39.159042 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -2.82
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4