N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 562781
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(CCC(C)C)C)cc1
• Canonical SMILES: CC(CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)4-5-18(3)24-21-7-6-19(16-23-21)22(27)26-10-8-20(9-11-26)25-12-14-28-15-13-25/h6-7,16-18,20H,4-5,8-15H2,1-3H3,(H,23,24)
• InChIKey: PSCKNSCGOAEKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(5-methylhexan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-(1,4-dimethylpentyl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3959426
• LogD (pH = 7.4): 2.0973382
• Log P: 2.401169
• Molar Refractivity: 115.2478 cm^3
• Polarizability: 43.62793 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.43
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7