(2R)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide

• ChemBase ID: 576213
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N[C@@H](C(=O)N)C)cc1
• Canonical SMILES: NC(=O)[C@H](Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N5O3/c1-13(17(19)24)21-16-3-2-14(12-20-16)18(25)23-6-4-15(5-7-23)22-8-10-26-11-9-22/h2-3,12-13,15H,4-11H2,1H3,(H2,19,24)(H,20,21)/t13-/m1/s1
• InChIKey: DFMWXKHBTBCXSG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• IUPAC Traditional name: (2R)-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• Synonyms: N~2~-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8178935
• LogD (pH = 7.4): -1.1342447
• Log P: -0.8310879
• Molar Refractivity: 100.2065 cm^3
• Polarizability: 37.512688 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -2.55
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 5