[1-(5-{[(2E)-3-phenylprop-2-en-1-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 740077
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(nc2c(cn1)C(NC/C=C/c1ccccc1)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC/C=C/c1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-17-19-11-14-27(15-12-19)23-25-16-20-21(9-4-10-22(20)26-23)24-13-5-8-18-6-2-1-3-7-18/h1-3,5-8,16,19,21,24,28H,4,9-15,17H2/b8-5+
• InChIKey: NJVXADFBNDUZCC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[(2E)-3-phenylprop-2-en-1-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-{[(2E)-3-phenylprop-2-en-1-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• Synonyms: [1-(5-{[(2E)-3-phenyl-2-propen-1-yl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46278277
• LogD (pH = 7.4): 2.0756807
• Log P: 3.3706722
• Molar Refractivity: 115.5764 cm^3
• Polarizability: 43.663418 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -5.16
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6