4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyloxane-2-carbonyl)piperidine

• ChemBase ID: 604307
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2(OCCCC2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-22(11-5-6-16-27-22)21(26)24-13-9-19(10-14-24)20-23-12-15-25(20)17-18-7-3-2-4-8-18/h2-4,7-8,12,15,19H,5-6,9-11,13-14,16-17H2,1H3
• InChIKey: RSLAQQFGEQRSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyloxane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(2-methyloxane-2-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2991962
• LogD (pH = 7.4): 2.9323392
• Log P: 2.9604766
• Molar Refractivity: 106.0143 cm^3
• Polarizability: 41.037148 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.96
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4