2-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 386879
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: N1(c2ncccn2)CC(NC(=O)c2cc(ncc2)Cl)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H16ClN5O/c16-13-9-11(4-7-17-13)14(22)20-12-3-1-8-21(10-12)15-18-5-2-6-19-15/h2,4-7,9,12H,1,3,8,10H2,(H,20,22)
• InChIKey: KWHQEJYBEVCSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-chloro-N-[1-(2-pyrimidinyl)-3-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7825449
• LogD (pH = 7.4): 1.784689
• Log P: 1.7847165
• Molar Refractivity: 86.0814 cm^3
• Polarizability: 31.667576 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -4.69
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3