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

• ChemBase ID: 692835
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(nc2c(C(NC(=O)C3CCCCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c26-14-15-9-11-25(12-10-15)21-22-13-17-18(7-4-8-19(17)24-21)23-20(27)16-5-2-1-3-6-16/h13,15-16,18,26H,1-12,14H2,(H,23,27)
• InChIKey: WLGZEHSGIJOWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5299482
• LogD (pH = 7.4): 2.5359745
• Log P: 2.5360518
• Molar Refractivity: 106.5166 cm^3
• Polarizability: 40.551662 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: 2.13
• LOG S: -5.13
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4