1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 316824
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: c1(N2C(C(=O)N3CCC(C(Cc4ccccc4)O)CC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-19-22-10-5-6-11-23(22)29-27(28-19)31-15-7-12-24(31)26(33)30-16-13-21(14-17-30)25(32)18-20-8-3-2-4-9-20/h2-6,8-11,21,24-25,32H,7,12-18H2,1H3
• InChIKey: CJIDCAXVMAMRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-{1-[1-(4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8994238
• LogD (pH = 7.4): 3.9305587
• Log P: 3.930971
• Molar Refractivity: 130.3332 cm^3
• Polarizability: 50.948067 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: 3.69
• LOG S: -6.8
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5