N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase ID: 711510
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-3-23-13-11-20-19(23)16-22-12-7-10-18(15-22)21(2)14-17-8-5-4-6-9-17/h4-6,8-9,11,13,18H,3,7,10,12,14-16H2,1-2H3
• InChIKey: VGXFAASKTWARRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2394899
• LogD (pH = 7.4): 0.6449409
• Log P: 2.6585052
• Molar Refractivity: 96.3707 cm^3
• Polarizability: 37.426395 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -1.53
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5