4-{6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase ID: 586032
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2ccncc2)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(15-3-5-20-6-4-15)24-7-1-2-16(13-24)17-12-18(22-14-21-17)23-8-10-26-11-9-23/h3-6,12,14,16H,1-2,7-11,13H2
• InChIKey: SCMNRPAPGZIJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-[6-(1-isonicotinoyl-3-piperidinyl)-4-pyrimidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1195977
• LogD (pH = 7.4): 1.1703526
• Log P: 1.1710362
• Molar Refractivity: 99.4875 cm^3
• Polarizability: 37.03008 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.87
• LOG S: -2.34
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3