N-(4-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 672422
• Molecular Formular: C22H29FN4
• Molecular Mass: 368.4908632
• Monoisotopic Mass: 368.23762517
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29FN4/c23-18-6-8-19(9-7-18)25-21-5-3-13-27(17-21)22-10-14-26(15-11-22)16-20-4-1-2-12-24-20/h1-2,4,6-9,12,21-22,25H,3,5,10-11,13-17H2
• InChIKey: HPAQVXXTKCFORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.219736
• LogD (pH = 7.4): 0.48018342
• Log P: 2.6880136
• Molar Refractivity: 109.0831 cm^3
• Polarizability: 41.667442 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.69
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5