2-[(4-{4-[2-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 789113
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H33N3O3/c1-30-19-22-7-3-5-15-28(22)25(29)20-8-10-23(11-9-20)31-24-12-16-27(17-13-24)18-21-6-2-4-14-26-21/h2,4,6,8-11,14,22,24H,3,5,7,12-13,15-19H2,1H3
• InChIKey: VQICNZOXRVIVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{4-[2-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{4-[2-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• Synonyms: 2-{[4-(4-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9302338
• LogD (pH = 7.4): 2.3948874
• Log P: 2.5918033
• Molar Refractivity: 121.6333 cm^3
• Polarizability: 47.229065 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -3.52
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6