3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 839745
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c1-28-13-12-24-11-8-22-19(24)15-6-9-25(10-7-15)21(27)17-14-16-4-2-3-5-18(16)23-20(17)26/h8,11,14-15H,2-7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: BPOFBILZRFBWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.028105069
• LogD (pH = 7.4): 0.6147066
• Log P: 0.6443111
• Molar Refractivity: 108.291 cm^3
• Polarizability: 40.66991 Å^3
• Polar Surface Area: 76.46 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: 0.3
• LOG S: -3.57
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5