1-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)azepan-2-one

• ChemBase ID: 570253
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCN2C(=O)CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H34N4O2/c27-20-9-2-1-3-12-24(20)14-10-21(28)25-13-5-8-19(17-25)22-23-11-15-26(22)16-18-6-4-7-18/h11,15,18-19H,1-10,12-14,16-17H2
• InChIKey: JTYOYLIVLJMOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)azepan-2-one
• IUPAC Traditional name: 1-(3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)azepan-2-one
• Synonyms: 1-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1009965
• LogD (pH = 7.4): 1.7388524
• Log P: 1.7676361
• Molar Refractivity: 109.2336 cm^3
• Polarizability: 42.287262 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.9
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6