4-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine

• ChemBase ID: 817758
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: n1c(nccc1C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(CC1)c1ccnc(n1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-19(2)18-20-8-10-23(11-9-20)26(30)29-16-13-21(14-17-29)24-12-15-27-25(28-24)22-6-4-3-5-7-22/h3-12,15,19,21H,13-14,16-18H2,1-2H3
• InChIKey: VIQISSMSSZBSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• IUPAC Traditional name: 4-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• Synonyms: 4-[1-(4-isobutylbenzoyl)-4-piperidinyl]-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.713854
• LogD (pH = 7.4): 5.7138977
• Log P: 5.713898
• Molar Refractivity: 132.1847 cm^3
• Polarizability: 47.047466 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.8
• LOG S: -7.04
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4