N-[(1-hydroxycyclohexyl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 393776
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2(O)CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H34N4O2/c31-25(27-18-26(32)14-5-2-6-15-26)20-12-16-30(17-13-20)24-21-10-7-11-22(21)28-23(29-24)19-8-3-1-4-9-19/h1,3-4,8-9,20,32H,2,5-7,10-18H2,(H,27,31)
• InChIKey: WKHYBCYCPKYQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0227566
• LogD (pH = 7.4): 4.409202
• Log P: 4.4173
• Molar Refractivity: 137.6298 cm^3
• Polarizability: 48.89833 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.19
• LOG S: -6.87
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5