N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 644086
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CCC(N2CCCC2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-5-18-14-20(29-25-18)16-24-22(28)17-6-7-21(23-15-17)27-12-8-19(9-13-27)26-10-3-4-11-26/h6-7,14-15,19H,2-5,8-13,16H2,1H3,(H,24,28)
• InChIKey: MTXWNAHIOAYZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: N-[(3-propyl-5-isoxazolyl)methyl]-6-[4-(1-pyrrolidinyl)-1-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2732315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2351829
• LogD (pH = 7.4): -0.104027525
• Log P: 2.250489
• Molar Refractivity: 115.3619 cm^3
• Polarizability: 42.913704 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.58
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5