1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine

• ChemBase ID: 502180
• Molecular Formular: C26H36N6O2
• Molecular Mass: 464.60304
• Monoisotopic Mass: 464.28997442
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C26H36N6O2/c33-25(31-15-17-34-18-16-31)22-4-6-24(7-5-22)30-13-8-23(9-14-30)29-19-21-3-1-12-32(20-21)26-27-10-2-11-28-26/h2,4-7,10-11,21,23,29H,1,3,8-9,12-20H2
• InChIKey: DGYIVYKUMUVMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine
• Synonyms: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2559881
• LogD (pH = 7.4): -0.84281725
• Log P: 1.9798993
• Molar Refractivity: 135.8684 cm^3
• Polarizability: 50.901863 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -5.03
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6