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

• ChemBase ID: 748760
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(26(2,24)25)11-8-17(23)21-10-4-7-16(14-21)18-19-9-12-22(18)13-15-5-3-6-15/h9,12,15-16H,3-8,10-11,13-14H2,1-2H3
• InChIKey: DTWZMJSVYLXGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• Synonyms: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5201048
• LogD (pH = 7.4): 0.1177509
• Log P: 0.14653452
• Molar Refractivity: 100.7373 cm^3
• Polarizability: 39.789673 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -3.1
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6