4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde

• ChemBase ID: 516928
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCN(C=O)CC2)CCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-17-27-12-14-28(15-13-27)24(31)19-8-5-11-29(16-19)23-20-9-4-10-21(20)25-22(26-23)18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2
• InChIKey: BBOQOKPUQMGONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde
• Synonyms: 4-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6806788
• LogD (pH = 7.4): 3.0654588
• Log P: 3.0734649
• Molar Refractivity: 131.0072 cm^3
• Polarizability: 45.804108 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -3.4
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3