4-(1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 488888
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(c[nH]3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H33N5O2/c1-16-13-21-19(22-16)15-23-7-4-18(5-8-23)25-6-2-3-17(14-25)20(26)24-9-11-27-12-10-24/h13,17-18H,2-12,14-15H2,1H3,(H,21,22)
• InChIKey: RPAUSDXWSORJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• Synonyms: 1'-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0106535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.409753
• LogD (pH = 7.4): -2.962095
• Log P: -0.32155752
• Molar Refractivity: 105.8431 cm^3
• Polarizability: 41.144802 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.73
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4