N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase ID: 318529
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1c([nH]cc1C)CNC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)CNC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-16-13-21-19(22-16)14-20-18-10-6-12-23(15-18)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,18,20H,5-6,9-12,14-15H2,1H3,(H,21,22)
• InChIKey: PBYXGHXSIFMILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)piperidin-3-amine
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0163647
• LogD (pH = 7.4): 1.0948586
• Log P: 2.5595732
• Molar Refractivity: 95.3782 cm^3
• Polarizability: 37.35578 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: 2.91
• LOG S: -3.02
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7