N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-4-methylbenzamide

• ChemBase ID: 766719
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc2c(C(NC(=O)c3ccc(cc3)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-7-17(8-6-15)21(28)24-19-3-2-4-20-18(19)13-23-22(25-20)26-11-9-16(14-27)10-12-26/h5-8,13,16,19,27H,2-4,9-12,14H2,1H3,(H,24,28)
• InChIKey: KIUDWHRXZYKFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-4-methylbenzamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-4-methylbenzamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7840433
• LogD (pH = 7.4): 2.790068
• Log P: 2.7901454
• Molar Refractivity: 111.0261 cm^3
• Polarizability: 41.36659 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -5.97
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4