N-(1H-imidazol-4-ylmethyl)-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 783951
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1c(c[nH]c1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1c[nH]cn1)C
• InChI: InChI=1S/C20H30N4/c1-16(2)10-17-5-7-18(8-6-17)13-24-9-3-4-19(14-24)22-12-20-11-21-15-23-20/h5-8,11,15-16,19,22H,3-4,9-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: VUSZCJVBXTWMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-4-ylmethyl)-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(1H-imidazol-4-ylmethyl)-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-(1H-imidazol-4-ylmethyl)-1-(4-isobutylbenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16443995
• LogD (pH = 7.4): 2.1381252
• Log P: 3.3928566
• Molar Refractivity: 100.3733 cm^3
• Polarizability: 39.27451 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -2.61
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6