5-[4-(piperidin-1-ylmethyl)phenyl]pyridin-3-amine

• ChemBase ID: 755867
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(Cc2ccc(c3cc(N)cnc3)cc2)CCCCC1
• Canonical SMILES: Nc1cncc(c1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C17H21N3/c18-17-10-16(11-19-12-17)15-6-4-14(5-7-15)13-20-8-2-1-3-9-20/h4-7,10-12H,1-3,8-9,13,18H2
• InChIKey: ZOOZHRRKBRETFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(piperidin-1-ylmethyl)phenyl]pyridin-3-amine
• IUPAC Traditional name: 5-[4-(piperidin-1-ylmethyl)phenyl]pyridin-3-amine
• Synonyms: 5-[4-(piperidin-1-ylmethyl)phenyl]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.31023997
• Log P: 2.3656356
• Molar Refractivity: 84.4224 cm^3
• Polarizability: 33.464005 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1900383

供应商提供(Chembridge)

• Log P: 2.2
• LOG S: -2.02
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1