1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 614094
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22(14-16-6-3-2-4-7-16)18-8-5-11-23(15-18)19(24)10-9-17-12-20-21-13-17/h2-4,6-7,12-13,18H,5,8-11,14-15H2,1H3,(H,20,21)
• InChIKey: CEJKYJZTBUVMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: N-benzyl-N-methyl-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84599334
• LogD (pH = 7.4): 0.8462909
• Log P: 2.2088385
• Molar Refractivity: 97.1125 cm^3
• Polarizability: 37.151566 Å^3
• Polar Surface Area: 52.23 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: 1.88
• LOG S: -2.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6