1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

• ChemBase ID: 682619
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)C)CC1OCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C19H31N3O3S/c1-15-6-8-21(9-7-15)12-17-11-20-19(26(23,24)14-16-4-5-16)22(17)13-18-3-2-10-25-18/h11,15-16,18H,2-10,12-14H2,1H3
• InChIKey: QQZJXHQWYMVTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
• IUPAC Traditional name: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-methylpiperidine
• Synonyms: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5432333
• LogD (pH = 7.4): 1.9446453
• Log P: 1.9531491
• Molar Refractivity: 102.6109 cm^3
• Polarizability: 40.73076 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.51
• LOG S: -1.67
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7