1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 765639
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(CC2)(c2ncccc2)O)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C27H33N5O3/c1-3-35-21-9-10-23-22(17-21)19(2)29-26(30-23)32-14-6-7-20(18-32)25(33)31-15-11-27(34,12-16-31)24-8-4-5-13-28-24/h4-5,8-10,13,17,20,34H,3,6-7,11-12,14-16,18H2,1-2H3
• InChIKey: FABXMWOHMFSLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[1-(6-ethoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-4-(2-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36575
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.459341
• LogD (pH = 7.4): 2.545152
• Log P: 2.5463061
• Molar Refractivity: 134.5195 cm^3
• Polarizability: 52.623283 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -7.26
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 3