1-[(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)methyl]-4-methylpiperidine

• ChemBase ID: 422534
• Molecular Formular: C23H32N6
• Molecular Mass: 392.54038
• Monoisotopic Mass: 392.26884505
• SMILES: c1(n(C(c2n(cnn2)C)C)ccn1)c1cc(c(cc1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(c(cc1C)C)c1nccn1C(c1nncn1C)C
• InChI: InChI=1S/C23H32N6/c1-16-6-9-28(10-7-16)14-20-13-21(18(3)12-17(20)2)23-24-8-11-29(23)19(4)22-26-25-15-27(22)5/h8,11-13,15-16,19H,6-7,9-10,14H2,1-5H3
• InChIKey: KKXYFTKJHCZTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)methyl]-4-methylpiperidine
• IUPAC Traditional name: 1-[(2,4-dimethyl-5-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}phenyl)methyl]-4-methylpiperidine
• Synonyms: 1-(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}benzyl)-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1383115
• LogD (pH = 7.4): 1.6992313
• Log P: 3.720005
• Molar Refractivity: 130.828 cm^3
• Polarizability: 45.526005 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.71
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5