1-amino-N-({1-[(4-methoxy-2-methylphenyl)methyl]piperidin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase ID: 784850
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(C1(N)CCC1)NCC1CN(Cc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCCC(C1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H31N3O2/c1-15-11-18(25-2)7-6-17(15)14-23-10-3-5-16(13-23)12-22-19(24)20(21)8-4-9-20/h6-7,11,16H,3-5,8-10,12-14,21H2,1-2H3,(H,22,24)
• InChIKey: JLVSRAIZUHJGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-({1-[(4-methoxy-2-methylphenyl)methyl]piperidin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-({1-[(4-methoxy-2-methylphenyl)methyl]piperidin-3-yl}methyl)cyclobutane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(4-methoxy-2-methylbenzyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.812223
• LogD (pH = 7.4): -0.5657962
• Log P: 2.016725
• Molar Refractivity: 100.8616 cm^3
• Polarizability: 39.511906 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.79
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6