1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 561092
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)C(CN2CCOCC2)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(CN1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-4-8-23-11-7-21-19(23)18-5-9-24(10-6-18)20(25)17(2)16-22-12-14-26-15-13-22/h7,11,17-18H,3-6,8-10,12-16H2,1-2H3
• InChIKey: NTSBIGWKOGBQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-methyl-3-oxopropyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92951024
• LogD (pH = 7.4): 1.3362159
• Log P: 1.6919328
• Molar Refractivity: 103.9987 cm^3
• Polarizability: 40.338005 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: 1.57
• LOG S: -3.18
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7