1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 575880
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c(c(n2)C)CCCC3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H28N4O3/c1-13-15-5-3-4-6-16(15)22-17(21-13)11-20-19(25)14-7-8-18(24)23(12-14)9-10-26-2/h14H,3-12H2,1-2H3,(H,20,25)
• InChIKey: XOHJGHRJJBLBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59258986
• LogD (pH = 7.4): 0.5927242
• Log P: 0.5927266
• Molar Refractivity: 98.0414 cm^3
• Polarizability: 37.616817 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.72
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5