1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase ID: 371706
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CC2CN(C(C)C)CCO2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C21H36N4O2/c1-4-5-9-24-12-8-22-21(24)18-6-10-23(11-7-18)20(26)15-19-16-25(17(2)3)13-14-27-19/h8,12,17-19H,4-7,9-11,13-16H2,1-3H3
• InChIKey: AHVABQXDCMJIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• Synonyms: 2-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6568143
• LogD (pH = 7.4): 1.6167144
• Log P: 1.9820966
• Molar Refractivity: 108.2618 cm^3
• Polarizability: 42.17852 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.65
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7