9-methyl-3-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-9H-carbazole

• ChemBase ID: 842925
• Molecular Formular: C29H26N4O
• Molecular Mass: 446.54294
• Monoisotopic Mass: 446.21066147
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CCC(c3nc(ncc3)c3ccccc3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C29H26N4O/c1-32-26-10-6-5-9-23(26)24-19-22(11-12-27(24)32)29(34)33-17-14-20(15-18-33)25-13-16-30-28(31-25)21-7-3-2-4-8-21/h2-13,16,19-20H,14-15,17-18H2,1H3
• InChIKey: UKUMXKSUIWMTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-9H-carbazole
• IUPAC Traditional name: 9-methyl-3-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]carbazole
• Synonyms: 9-methyl-3-{[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-9H-carbazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.515721
• LogD (pH = 7.4): 5.5157647
• Log P: 5.515765
• Molar Refractivity: 145.7038 cm^3
• Polarizability: 54.32514 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.82
• LOG S: -8.11
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3