1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 824183
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2n(ccn2)CCOC)CC1)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)18-21-8-12-25(18)16(3)20(26)24-9-5-17(6-10-24)19-22-7-11-23(19)13-14-27-4/h7-8,11-12,15-17H,5-6,9-10,13-14H2,1-4H3
• InChIKey: UGMBCWACOQAUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.039907467
• LogD (pH = 7.4): 1.4210835
• Log P: 1.5831932
• Molar Refractivity: 104.8776 cm^3
• Polarizability: 40.353954 Å^3
• Polar Surface Area: 65.18 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: 0.9
• LOG S: -2.69
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7