1-(1H-imidazol-4-ylmethyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 349883
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c(c[nH]c1)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C18H26N4/c1-14(2)15-5-7-16(8-6-15)21-17-4-3-9-22(11-17)12-18-10-19-13-20-18/h5-8,10,13-14,17,21H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: CGMLNLBEUINECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84366834
• LogD (pH = 7.4): 2.397124
• Log P: 2.8627172
• Molar Refractivity: 92.7181 cm^3
• Polarizability: 35.187675 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -3.47
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4