1-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperidin-4-ol

• ChemBase ID: 316591
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C23H32N4O2/c1-15(2)18-4-5-21-20(14-18)16(3)24-23(25-21)27-10-6-17(7-11-27)22(29)26-12-8-19(28)9-13-26/h4-5,14-15,17,19,28H,6-13H2,1-3H3
• InChIKey: LMKRRVNPBHJWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-[1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-ol
• Synonyms: 1-{[1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5688348
• LogD (pH = 7.4): 2.6191695
• Log P: 2.6198516
• Molar Refractivity: 115.6792 cm^3
• Polarizability: 45.022152 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -5.67
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2