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

• ChemBase ID: 689763
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nccc1N
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C19H30N6O2/c20-17-3-6-21-19(22-17)24-8-4-16(5-9-24)25-7-1-2-15(14-25)18(26)23-10-12-27-13-11-23/h3,6,15-16H,1-2,4-5,7-14H2,(H2,20,21,22)
• InChIKey: PECGNYSQIHUXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.24527
• LogD (pH = 7.4): -1.8700356
• Log P: 0.27983022
• Molar Refractivity: 106.4799 cm^3
• Polarizability: 39.703835 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.42
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3