1-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}azepane

• ChemBase ID: 401348
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(N2CCCCCC2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N1CCCCCC1
• InChI: InChI=1S/C22H30N4/c1-18-23-12-9-22(24-18)19-7-6-8-21(17-19)26-15-10-20(11-16-26)25-13-4-2-3-5-14-25/h6-9,12,17,20H,2-5,10-11,13-16H2,1H3
• InChIKey: LXDNGAZTNYUQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}azepane
• IUPAC Traditional name: 1-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}azepane
• Synonyms: 1-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42946187
• LogD (pH = 7.4): 1.1811026
• Log P: 4.0509095
• Molar Refractivity: 108.7336 cm^3
• Polarizability: 42.790638 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.32
• LOG S: -4.43
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3