[(1-methyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 340034
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: c1(n(ccn1)C)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C20H30N4/c1-22-12-8-19(9-13-22)16-24(17-20-21-11-15-23(20)2)14-10-18-6-4-3-5-7-18/h3-7,11,15,19H,8-10,12-14,16-17H2,1-2H3
• InChIKey: AYYKIERAIITJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(1-methylimidazol-2-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1336155
• LogD (pH = 7.4): -0.012270698
• Log P: 2.5935562
• Molar Refractivity: 101.4159 cm^3
• Polarizability: 39.1959 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -1.79
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7