N-benzyl-N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 639196
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-26(16-19-9-4-2-5-10-19)22-13-8-14-27(18-22)17-21-15-24-25-23(21)20-11-6-3-7-12-20/h2-7,9-12,15,22H,8,13-14,16-18H2,1H3,(H,24,25)
• InChIKey: GSDYJHPGXGKLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7652777
• LogD (pH = 7.4): 2.313508
• Log P: 4.4605846
• Molar Refractivity: 112.8952 cm^3
• Polarizability: 44.860695 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -2.67
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6