1-[(2-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 397749
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: n1n(ccc1)CCCNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCCCn1cccn1
• InChI: InChI=1S/C18H25FN4/c19-18-8-2-1-6-16(18)14-22-11-3-7-17(15-22)20-9-4-12-23-13-5-10-21-23/h1-2,5-6,8,10,13,17,20H,3-4,7,9,11-12,14-15H2
• InChIKey: VMFKXCABEUUQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1091025
• LogD (pH = 7.4): -0.23588456
• Log P: 2.4480462
• Molar Refractivity: 102.6105 cm^3
• Polarizability: 35.194008 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -2.66
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7