N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 406353
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4/c1-3-9-24-15(2)16(12-21-24)13-23-10-5-8-19(14-23)22-18-7-4-6-17(20)11-18/h4,6-7,11-12,19,22H,3,5,8-10,13-14H2,1-2H3
• InChIKey: UCXHGEYWUNHKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6021798
• LogD (pH = 7.4): 2.3748438
• Log P: 3.3041599
• Molar Refractivity: 109.6368 cm^3
• Polarizability: 36.57064 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: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -4.6
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4