N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 373422
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O2/c1-17-4-2-6-20(12-17)27-11-9-24-23(27)15-26-10-3-5-19(14-26)25-18-7-8-21-22(13-18)29-16-28-21/h2,4,6-9,11-13,19,25H,3,5,10,14-16H2,1H3
• InChIKey: IIQFZTIXNPBSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8675883
• LogD (pH = 7.4): 3.372384
• Log P: 3.627692
• Molar Refractivity: 124.1782 cm^3
• Polarizability: 44.22794 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -4.52
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5