1-[(2-fluorophenyl)methyl]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase ID: 774756
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: n1(ncc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H27FN4/c1-15(2)24-12-16(11-22-24)10-21-18-7-5-9-23(14-18)13-17-6-3-4-8-19(17)20/h3-4,6,8,11-12,15,18,21H,5,7,9-10,13-14H2,1-2H3
• InChIKey: XUKNNLMKGOZQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23225577
• LogD (pH = 7.4): 1.4847279
• Log P: 3.0842218
• Molar Refractivity: 107.4361 cm^3
• Polarizability: 37.03176 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.2
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5