1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 410010
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-20-8-9-26-25(18-20)21(2)30-29(31-26)33-16-12-24(13-17-33)28(35)32-14-10-23(11-15-32)27(34)19-22-6-4-3-5-7-22/h3-9,18,23-24,27,34H,10-17,19H2,1-2H3
• InChIKey: VPIZEADIGAMWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-(1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-piperidinyl)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.367973
• LogD (pH = 7.4): 4.4210443
• Log P: 4.421766
• Molar Refractivity: 140.3854 cm^3
• Polarizability: 54.557255 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -7.35
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5