6-[4-(4-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase ID: 360399
• Molecular Formular: C31H34N4O2
• Molecular Mass: 494.62726
• Monoisotopic Mass: 494.26817635
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3ccc(cc3)C)cc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C31H34N4O2/c1-23-5-7-24(8-6-23)25-9-11-26(12-10-25)29(36)34-16-13-31(14-17-34)22-27(31)30(37)35-20-18-33(19-21-35)28-4-2-3-15-32-28/h2-12,15,27H,13-14,16-22H2,1H3
• InChIKey: SUTWDXNYHUWJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-[4-(4-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• Synonyms: 6-[(4'-methyl-4-biphenylyl)carbonyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5167308
• LogD (pH = 7.4): 4.341834
• Log P: 4.3837705
• Molar Refractivity: 147.0314 cm^3
• Polarizability: 56.84507 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -7.19
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4